---
_id: '13427'
author:
- first_name: Daijiro
  full_name: Nozaki, Daijiro
  last_name: Nozaki
- first_name: Andreas
  full_name: Lücke, Andreas
  last_name: Lücke
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: 'Nozaki D, Lücke A, Schmidt WG. Molecular Orbital Rule for Quantum Interference
    in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital
    Level Crossing. <i>The Journal of Physical Chemistry Letters</i>. Published online
    2017:727-732. doi:<a href="https://doi.org/10.1021/acs.jpclett.6b02989">10.1021/acs.jpclett.6b02989</a>'
  apa: 'Nozaki, D., Lücke, A., &#38; Schmidt, W. G. (2017). Molecular Orbital Rule
    for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity
    Switching Induced by Orbital Level Crossing. <i>The Journal of Physical Chemistry
    Letters</i>, 727–732. <a href="https://doi.org/10.1021/acs.jpclett.6b02989">https://doi.org/10.1021/acs.jpclett.6b02989</a>'
  bibtex: '@article{Nozaki_Lücke_Schmidt_2017, title={Molecular Orbital Rule for Quantum
    Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching
    Induced by Orbital Level Crossing}, DOI={<a href="https://doi.org/10.1021/acs.jpclett.6b02989">10.1021/acs.jpclett.6b02989</a>},
    journal={The Journal of Physical Chemistry Letters}, author={Nozaki, Daijiro and
    Lücke, Andreas and Schmidt, Wolf Gero}, year={2017}, pages={727–732} }'
  chicago: 'Nozaki, Daijiro, Andreas Lücke, and Wolf Gero Schmidt. “Molecular Orbital
    Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity
    Switching Induced by Orbital Level Crossing.” <i>The Journal of Physical Chemistry
    Letters</i>, 2017, 727–32. <a href="https://doi.org/10.1021/acs.jpclett.6b02989">https://doi.org/10.1021/acs.jpclett.6b02989</a>.'
  ieee: 'D. Nozaki, A. Lücke, and W. G. Schmidt, “Molecular Orbital Rule for Quantum
    Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching
    Induced by Orbital Level Crossing,” <i>The Journal of Physical Chemistry Letters</i>,
    pp. 727–732, 2017, doi: <a href="https://doi.org/10.1021/acs.jpclett.6b02989">10.1021/acs.jpclett.6b02989</a>.'
  mla: 'Nozaki, Daijiro, et al. “Molecular Orbital Rule for Quantum Interference in
    Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital
    Level Crossing.” <i>The Journal of Physical Chemistry Letters</i>, 2017, pp. 727–32,
    doi:<a href="https://doi.org/10.1021/acs.jpclett.6b02989">10.1021/acs.jpclett.6b02989</a>.'
  short: D. Nozaki, A. Lücke, W.G. Schmidt, The Journal of Physical Chemistry Letters
    (2017) 727–732.
date_created: 2019-09-20T12:18:11Z
date_updated: 2025-12-05T10:07:43Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1021/acs.jpclett.6b02989
language:
- iso: eng
page: 727-732
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry Letters
publication_identifier:
  issn:
  - 1948-7185
publication_status: published
status: public
title: 'Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers:
  Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing'
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '13425'
author:
- first_name: M.
  full_name: Rohrmüller, M.
  last_name: Rohrmüller
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
citation:
  ama: Rohrmüller M, Schmidt WG, Gerstmann U. Electron paramagnetic resonance calculations
    for hydrogenated Si surfaces. <i>Physical Review B</i>. 2017;95(12). doi:<a href="https://doi.org/10.1103/physrevb.95.125310">10.1103/physrevb.95.125310</a>
  apa: Rohrmüller, M., Schmidt, W. G., &#38; Gerstmann, U. (2017). Electron paramagnetic
    resonance calculations for hydrogenated Si surfaces. <i>Physical Review B</i>,
    <i>95</i>(12). <a href="https://doi.org/10.1103/physrevb.95.125310">https://doi.org/10.1103/physrevb.95.125310</a>
  bibtex: '@article{Rohrmüller_Schmidt_Gerstmann_2017, title={Electron paramagnetic
    resonance calculations for hydrogenated Si surfaces}, volume={95}, DOI={<a href="https://doi.org/10.1103/physrevb.95.125310">10.1103/physrevb.95.125310</a>},
    number={12}, journal={Physical Review B}, author={Rohrmüller, M. and Schmidt,
    Wolf Gero and Gerstmann, Uwe}, year={2017} }'
  chicago: Rohrmüller, M., Wolf Gero Schmidt, and Uwe Gerstmann. “Electron Paramagnetic
    Resonance Calculations for Hydrogenated Si Surfaces.” <i>Physical Review B</i>
    95, no. 12 (2017). <a href="https://doi.org/10.1103/physrevb.95.125310">https://doi.org/10.1103/physrevb.95.125310</a>.
  ieee: 'M. Rohrmüller, W. G. Schmidt, and U. Gerstmann, “Electron paramagnetic resonance
    calculations for hydrogenated Si surfaces,” <i>Physical Review B</i>, vol. 95,
    no. 12, 2017, doi: <a href="https://doi.org/10.1103/physrevb.95.125310">10.1103/physrevb.95.125310</a>.'
  mla: Rohrmüller, M., et al. “Electron Paramagnetic Resonance Calculations for Hydrogenated
    Si Surfaces.” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi:<a href="https://doi.org/10.1103/physrevb.95.125310">10.1103/physrevb.95.125310</a>.
  short: M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).
date_created: 2019-09-20T12:15:36Z
date_updated: 2025-12-05T10:08:55Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '230'
- _id: '35'
- _id: '27'
doi: 10.1103/physrevb.95.125310
funded_apc: '1'
intvolume: '        95'
issue: '12'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
  issn:
  - 2469-9950
  - 2469-9969
publication_status: published
status: public
title: Electron paramagnetic resonance calculations for hydrogenated Si surfaces
type: journal_article
user_id: '16199'
volume: 95
year: '2017'
...
---
_id: '13416'
abstract:
- lang: eng
  text: 'The optical properties of congruent lithium niobate are analyzed from first
    principles. The dielectric function of the material is calculated within time-dependent
    density-functional theory. The effects of isolated intrinsic defects and defect
    pairs, including the NbLi4+ antisite and the NbLi4+−NbNb4+ pair, commonly addressed
    as a bound polaron and bipolaron, respectively, are discussed in detail. In addition,
    we present further possible realizations of polaronic and bipolaronic systems.
    The absorption feature around 1.64 eV, ascribed to small bound polarons [O. F.
    Schirmer et al., J. Phys.: Condens. Matter 21, 123201 (2009)], is nicely reproduced
    within these models. Among the investigated defects, we find that the presence
    of bipolarons at bound interstitial-vacancy pairs NbV−VLi can best explain the
    experimentally observed broad absorption band at 2.5 eV. Our results provide a
    microscopic model for the observed optical spectra and suggest that, besides NbLi
    antisites and Nb and Li vacancies, Nb interstitials are also formed in congruent
    lithium-niobate samples.'
article_number: '054406'
article_type: original
author:
- first_name: Michael
  full_name: Friedrich, Michael
  last_name: Friedrich
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Arno
  full_name: Schindlmayr, Arno
  id: '458'
  last_name: Schindlmayr
  orcid: 0000-0002-4855-071X
- first_name: Simone
  full_name: Sanna, Simone
  last_name: Sanna
citation:
  ama: Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Polaron optical absorption
    in congruent lithium niobate from time-dependent density-functional theory. <i>Physical
    Review Materials</i>. 2017;1(5). doi:<a href="https://doi.org/10.1103/PhysRevMaterials.1.054406">10.1103/PhysRevMaterials.1.054406</a>
  apa: Friedrich, M., Schmidt, W. G., Schindlmayr, A., &#38; Sanna, S. (2017). Polaron
    optical absorption in congruent lithium niobate from time-dependent density-functional
    theory. <i>Physical Review Materials</i>, <i>1</i>(5), Article 054406. <a href="https://doi.org/10.1103/PhysRevMaterials.1.054406">https://doi.org/10.1103/PhysRevMaterials.1.054406</a>
  bibtex: '@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Polaron optical
    absorption in congruent lithium niobate from time-dependent density-functional
    theory}, volume={1}, DOI={<a href="https://doi.org/10.1103/PhysRevMaterials.1.054406">10.1103/PhysRevMaterials.1.054406</a>},
    number={5054406}, journal={Physical Review Materials}, publisher={American Physical
    Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno
    and Sanna, Simone}, year={2017} }'
  chicago: Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna.
    “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional
    Theory.” <i>Physical Review Materials</i> 1, no. 5 (2017). <a href="https://doi.org/10.1103/PhysRevMaterials.1.054406">https://doi.org/10.1103/PhysRevMaterials.1.054406</a>.
  ieee: 'M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical
    absorption in congruent lithium niobate from time-dependent density-functional
    theory,” <i>Physical Review Materials</i>, vol. 1, no. 5, Art. no. 054406, 2017,
    doi: <a href="https://doi.org/10.1103/PhysRevMaterials.1.054406">10.1103/PhysRevMaterials.1.054406</a>.'
  mla: Friedrich, Michael, et al. “Polaron Optical Absorption in Congruent Lithium
    Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i>,
    vol. 1, no. 5, 054406, American Physical Society, 2017, doi:<a href="https://doi.org/10.1103/PhysRevMaterials.1.054406">10.1103/PhysRevMaterials.1.054406</a>.
  short: M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials
    1 (2017).
date_created: 2019-09-20T11:54:25Z
date_updated: 2025-12-05T10:14:23Z
ddc:
- '530'
department:
- _id: '296'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '15'
- _id: '27'
doi: 10.1103/PhysRevMaterials.1.054406
external_id:
  isi:
  - '000416586100003'
file:
- access_level: open_access
  content_type: application/pdf
  creator: schindlm
  date_created: 2020-08-27T19:43:49Z
  date_updated: 2020-08-30T14:38:50Z
  description: © 2017 American Physical Society
  file_id: '18468'
  file_name: PhysRevMaterials.1.054406.pdf
  file_size: 1417182
  relation: main_file
  title: Polaron optical absorption in congruent lithium niobate from time-dependent
    density-functional theory
file_date_updated: 2020-08-30T14:38:50Z
has_accepted_license: '1'
intvolume: '         1'
isi: '1'
issue: '5'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
  name: TRR 142
- _id: '55'
  name: TRR 142 - Project Area B
- _id: '68'
  name: TRR 142 - Subproject B3
- _id: '69'
  name: TRR 142 - Subproject B4
publication: Physical Review Materials
publication_identifier:
  eissn:
  - 2475-9953
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Polaron optical absorption in congruent lithium niobate from time-dependent
  density-functional theory
type: journal_article
user_id: '16199'
volume: 1
year: '2017'
...
---
_id: '13419'
author:
- first_name: T.
  full_name: Frigge, T.
  last_name: Frigge
- first_name: B.
  full_name: Hafke, B.
  last_name: Hafke
- first_name: T.
  full_name: Witte, T.
  last_name: Witte
- first_name: B.
  full_name: Krenzer, B.
  last_name: Krenzer
- first_name: C.
  full_name: Streubühr, C.
  last_name: Streubühr
- first_name: A.
  full_name: Samad Syed, A.
  last_name: Samad Syed
- first_name: V.
  full_name: Mikšić Trontl, V.
  last_name: Mikšić Trontl
- first_name: I.
  full_name: Avigo, I.
  last_name: Avigo
- first_name: P.
  full_name: Zhou, P.
  last_name: Zhou
- first_name: M.
  full_name: Ligges, M.
  last_name: Ligges
- first_name: D.
  full_name: von der Linde, D.
  last_name: von der Linde
- first_name: U.
  full_name: Bovensiepen, U.
  last_name: Bovensiepen
- first_name: M.
  full_name: Horn-von Hoegen, M.
  last_name: Horn-von Hoegen
- first_name: S.
  full_name: Wippermann, S.
  last_name: Wippermann
- first_name: A.
  full_name: Lücke, A.
  last_name: Lücke
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Frigge T, Hafke B, Witte T, et al. Optically excited structural transition
    in atomic wires on surfaces at the quantum limit. <i>Nature</i>. 2017;544:207-211.
    doi:<a href="https://doi.org/10.1038/nature21432">10.1038/nature21432</a>
  apa: Frigge, T., Hafke, B., Witte, T., Krenzer, B., Streubühr, C., Samad Syed, A.,
    Mikšić Trontl, V., Avigo, I., Zhou, P., Ligges, M., von der Linde, D., Bovensiepen,
    U., Horn-von Hoegen, M., Wippermann, S., Lücke, A., Sanna, S., Gerstmann, U.,
    &#38; Schmidt, W. G. (2017). Optically excited structural transition in atomic
    wires on surfaces at the quantum limit. <i>Nature</i>, <i>544</i>, 207–211. <a
    href="https://doi.org/10.1038/nature21432">https://doi.org/10.1038/nature21432</a>
  bibtex: '@article{Frigge_Hafke_Witte_Krenzer_Streubühr_Samad Syed_Mikšić Trontl_Avigo_Zhou_Ligges_et
    al._2017, title={Optically excited structural transition in atomic wires on surfaces
    at the quantum limit}, volume={544}, DOI={<a href="https://doi.org/10.1038/nature21432">10.1038/nature21432</a>},
    journal={Nature}, author={Frigge, T. and Hafke, B. and Witte, T. and Krenzer,
    B. and Streubühr, C. and Samad Syed, A. and Mikšić Trontl, V. and Avigo, I. and
    Zhou, P. and Ligges, M. and et al.}, year={2017}, pages={207–211} }'
  chicago: 'Frigge, T., B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed,
    V. Mikšić Trontl, et al. “Optically Excited Structural Transition in Atomic Wires
    on Surfaces at the Quantum Limit.” <i>Nature</i> 544 (2017): 207–11. <a href="https://doi.org/10.1038/nature21432">https://doi.org/10.1038/nature21432</a>.'
  ieee: 'T. Frigge <i>et al.</i>, “Optically excited structural transition in atomic
    wires on surfaces at the quantum limit,” <i>Nature</i>, vol. 544, pp. 207–211,
    2017, doi: <a href="https://doi.org/10.1038/nature21432">10.1038/nature21432</a>.'
  mla: Frigge, T., et al. “Optically Excited Structural Transition in Atomic Wires
    on Surfaces at the Quantum Limit.” <i>Nature</i>, vol. 544, 2017, pp. 207–11,
    doi:<a href="https://doi.org/10.1038/nature21432">10.1038/nature21432</a>.
  short: T. Frigge, B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V.
    Mikšić Trontl, I. Avigo, P. Zhou, M. Ligges, D. von der Linde, U. Bovensiepen,
    M. Horn-von Hoegen, S. Wippermann, A. Lücke, S. Sanna, U. Gerstmann, W.G. Schmidt,
    Nature 544 (2017) 207–211.
date_created: 2019-09-20T12:01:03Z
date_updated: 2025-12-05T10:12:52Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '790'
- _id: '230'
- _id: '27'
doi: 10.1038/nature21432
funded_apc: '1'
intvolume: '       544'
language:
- iso: eng
page: 207-211
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Nature
publication_identifier:
  issn:
  - 0028-0836
  - 1476-4687
publication_status: published
status: public
title: Optically excited structural transition in atomic wires on surfaces at the
  quantum limit
type: journal_article
user_id: '16199'
volume: 544
year: '2017'
...
---
_id: '13421'
author:
- first_name: M.
  full_name: Landmann, M.
  last_name: Landmann
- first_name: E.
  full_name: Rauls, E.
  last_name: Rauls
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: 'Landmann M, Rauls E, Schmidt WG. Understanding band alignments in semiconductor
    heterostructures: Composition dependence and type-I–type-II transition of natural
    band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. <i>Physical
    Review B</i>. 2017;95(15). doi:<a href="https://doi.org/10.1103/physrevb.95.155310">10.1103/physrevb.95.155310</a>'
  apa: 'Landmann, M., Rauls, E., &#38; Schmidt, W. G. (2017). Understanding band alignments
    in semiconductor heterostructures: Composition dependence and type-I–type-II transition
    of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites.
    <i>Physical Review B</i>, <i>95</i>(15). <a href="https://doi.org/10.1103/physrevb.95.155310">https://doi.org/10.1103/physrevb.95.155310</a>'
  bibtex: '@article{Landmann_Rauls_Schmidt_2017, title={Understanding band alignments
    in semiconductor heterostructures: Composition dependence and type-I–type-II transition
    of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites},
    volume={95}, DOI={<a href="https://doi.org/10.1103/physrevb.95.155310">10.1103/physrevb.95.155310</a>},
    number={15}, journal={Physical Review B}, author={Landmann, M. and Rauls, E. and
    Schmidt, Wolf Gero}, year={2017} }'
  chicago: 'Landmann, M., E. Rauls, and Wolf Gero Schmidt. “Understanding Band Alignments
    in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition
    of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.”
    <i>Physical Review B</i> 95, no. 15 (2017). <a href="https://doi.org/10.1103/physrevb.95.155310">https://doi.org/10.1103/physrevb.95.155310</a>.'
  ieee: 'M. Landmann, E. Rauls, and W. G. Schmidt, “Understanding band alignments
    in semiconductor heterostructures: Composition dependence and type-I–type-II transition
    of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites,”
    <i>Physical Review B</i>, vol. 95, no. 15, 2017, doi: <a href="https://doi.org/10.1103/physrevb.95.155310">10.1103/physrevb.95.155310</a>.'
  mla: 'Landmann, M., et al. “Understanding Band Alignments in Semiconductor Heterostructures:
    Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in
    Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” <i>Physical Review B</i>,
    vol. 95, no. 15, 2017, doi:<a href="https://doi.org/10.1103/physrevb.95.155310">10.1103/physrevb.95.155310</a>.'
  short: M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 95 (2017).
date_created: 2019-09-20T12:04:03Z
date_updated: 2025-12-05T10:11:42Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
- _id: '429'
doi: 10.1103/physrevb.95.155310
funded_apc: '1'
intvolume: '        95'
issue: '15'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
  name: TRR 142
- _id: '55'
  name: TRR 142 - Project Area B
- _id: '66'
  name: TRR 142 - Subproject B1
- _id: '69'
  name: TRR 142 - Subproject B4
publication: Physical Review B
publication_identifier:
  issn:
  - 2469-9950
  - 2469-9969
publication_status: published
status: public
title: 'Understanding band alignments in semiconductor heterostructures: Composition
  dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites'
type: journal_article
user_id: '16199'
volume: 95
year: '2017'
...
---
_id: '13415'
author:
- first_name: Christian
  full_name: Braun, Christian
  id: '28675'
  last_name: Braun
  orcid: 0000-0002-3224-2683
- first_name: Conor
  full_name: Hogan, Conor
  last_name: Hogan
- first_name: Sandhya
  full_name: Chandola, Sandhya
  last_name: Chandola
- first_name: Norbert
  full_name: Esser, Norbert
  last_name: Esser
- first_name: Simone
  full_name: Sanna, Simone
  last_name: Sanna
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: 'Braun C, Hogan C, Chandola S, Esser N, Sanna S, Schmidt WG. Si(775)-Au atomic
    chains: Geometry, optical properties, and spin order. <i>Physical Review Materials</i>.
    2017;1(5). doi:<a href="https://doi.org/10.1103/physrevmaterials.1.055002">10.1103/physrevmaterials.1.055002</a>'
  apa: 'Braun, C., Hogan, C., Chandola, S., Esser, N., Sanna, S., &#38; Schmidt, W.
    G. (2017). Si(775)-Au atomic chains: Geometry, optical properties, and spin order.
    <i>Physical Review Materials</i>, <i>1</i>(5). <a href="https://doi.org/10.1103/physrevmaterials.1.055002">https://doi.org/10.1103/physrevmaterials.1.055002</a>'
  bibtex: '@article{Braun_Hogan_Chandola_Esser_Sanna_Schmidt_2017, title={Si(775)-Au
    atomic chains: Geometry, optical properties, and spin order}, volume={1}, DOI={<a
    href="https://doi.org/10.1103/physrevmaterials.1.055002">10.1103/physrevmaterials.1.055002</a>},
    number={5}, journal={Physical Review Materials}, author={Braun, Christian and
    Hogan, Conor and Chandola, Sandhya and Esser, Norbert and Sanna, Simone and Schmidt,
    Wolf Gero}, year={2017} }'
  chicago: 'Braun, Christian, Conor Hogan, Sandhya Chandola, Norbert Esser, Simone
    Sanna, and Wolf Gero Schmidt. “Si(775)-Au Atomic Chains: Geometry, Optical Properties,
    and Spin Order.” <i>Physical Review Materials</i> 1, no. 5 (2017). <a href="https://doi.org/10.1103/physrevmaterials.1.055002">https://doi.org/10.1103/physrevmaterials.1.055002</a>.'
  ieee: 'C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, and W. G. Schmidt, “Si(775)-Au
    atomic chains: Geometry, optical properties, and spin order,” <i>Physical Review
    Materials</i>, vol. 1, no. 5, 2017, doi: <a href="https://doi.org/10.1103/physrevmaterials.1.055002">10.1103/physrevmaterials.1.055002</a>.'
  mla: 'Braun, Christian, et al. “Si(775)-Au Atomic Chains: Geometry, Optical Properties,
    and Spin Order.” <i>Physical Review Materials</i>, vol. 1, no. 5, 2017, doi:<a
    href="https://doi.org/10.1103/physrevmaterials.1.055002">10.1103/physrevmaterials.1.055002</a>.'
  short: C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, W.G. Schmidt, Physical
    Review Materials 1 (2017).
date_created: 2019-09-20T11:48:15Z
date_updated: 2025-12-05T10:14:46Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevmaterials.1.055002
funded_apc: '1'
intvolume: '         1'
issue: '5'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review Materials
publication_identifier:
  issn:
  - 2475-9953
publication_status: published
status: public
title: 'Si(775)-Au atomic chains: Geometry, optical properties, and spin order'
type: journal_article
user_id: '16199'
volume: 1
year: '2017'
...
---
_id: '13422'
author:
- first_name: Matthias
  full_name: Witte, Matthias
  last_name: Witte
- first_name: Martin
  full_name: Rohrmüller, Martin
  last_name: Rohrmüller
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
- first_name: Gerald
  full_name: Henkel, Gerald
  last_name: Henkel
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Sonja
  full_name: Herres-Pawlis, Sonja
  last_name: Herres-Pawlis
citation:
  ama: 'Witte M, Rohrmüller M, Gerstmann U, Henkel G, Schmidt WG, Herres-Pawlis S.
    [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons
    on a torus. <i>Journal of Computational Chemistry</i>. Published online 2017:1752-1761.
    doi:<a href="https://doi.org/10.1002/jcc.24798">10.1002/jcc.24798</a>'
  apa: 'Witte, M., Rohrmüller, M., Gerstmann, U., Henkel, G., Schmidt, W. G., &#38;
    Herres-Pawlis, S. (2017). [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives:
    Confining electrons on a torus. <i>Journal of Computational Chemistry</i>, 1752–1761.
    <a href="https://doi.org/10.1002/jcc.24798">https://doi.org/10.1002/jcc.24798</a>'
  bibtex: '@article{Witte_Rohrmüller_Gerstmann_Henkel_Schmidt_Herres-Pawlis_2017,
    title={[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons
    on a torus}, DOI={<a href="https://doi.org/10.1002/jcc.24798">10.1002/jcc.24798</a>},
    journal={Journal of Computational Chemistry}, author={Witte, Matthias and Rohrmüller,
    Martin and Gerstmann, Uwe and Henkel, Gerald and Schmidt, Wolf Gero and Herres-Pawlis,
    Sonja}, year={2017}, pages={1752–1761} }'
  chicago: 'Witte, Matthias, Martin Rohrmüller, Uwe Gerstmann, Gerald Henkel, Wolf
    Gero Schmidt, and Sonja Herres-Pawlis. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced
    Derivatives: Confining Electrons on a Torus.” <i>Journal of Computational Chemistry</i>,
    2017, 1752–61. <a href="https://doi.org/10.1002/jcc.24798">https://doi.org/10.1002/jcc.24798</a>.'
  ieee: 'M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W. G. Schmidt, and S. Herres-Pawlis,
    “[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons
    on a torus,” <i>Journal of Computational Chemistry</i>, pp. 1752–1761, 2017, doi:
    <a href="https://doi.org/10.1002/jcc.24798">10.1002/jcc.24798</a>.'
  mla: 'Witte, Matthias, et al. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives:
    Confining Electrons on a Torus.” <i>Journal of Computational Chemistry</i>, 2017,
    pp. 1752–61, doi:<a href="https://doi.org/10.1002/jcc.24798">10.1002/jcc.24798</a>.'
  short: M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis,
    Journal of Computational Chemistry (2017) 1752–1761.
date_created: 2019-09-20T12:05:10Z
date_updated: 2025-12-05T10:11:02Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '305'
- _id: '2'
- _id: '790'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.24798
funded_apc: '1'
language:
- iso: eng
page: 1752-1761
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
  issn:
  - 0192-8651
publication_status: published
status: public
title: '[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons
  on a torus'
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '13417'
author:
- first_name: Andreas
  full_name: Lücke, Andreas
  last_name: Lücke
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
- first_name: Thomas D.
  full_name: Kühne, Thomas D.
  last_name: Kühne
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength
    analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. <i>Journal
    of Computational Chemistry</i>. Published online 2017:2276-2282. doi:<a href="https://doi.org/10.1002/jcc.24878">10.1002/jcc.24878</a>
  apa: Lücke, A., Gerstmann, U., Kühne, T. D., &#38; Schmidt, W. G. (2017). Efficient
    PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4
    × 1) phase transition. <i>Journal of Computational Chemistry</i>, 2276–2282. <a
    href="https://doi.org/10.1002/jcc.24878">https://doi.org/10.1002/jcc.24878</a>
  bibtex: '@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based
    bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase
    transition}, DOI={<a href="https://doi.org/10.1002/jcc.24878">10.1002/jcc.24878</a>},
    journal={Journal of Computational Chemistry}, author={Lücke, Andreas and Gerstmann,
    Uwe and Kühne, Thomas D. and Schmidt, Wolf Gero}, year={2017}, pages={2276–2282}
    }'
  chicago: Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt.
    “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8
    × 2) - (4 × 1) Phase Transition.” <i>Journal of Computational Chemistry</i>, 2017,
    2276–82. <a href="https://doi.org/10.1002/jcc.24878">https://doi.org/10.1002/jcc.24878</a>.
  ieee: 'A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based
    bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase
    transition,” <i>Journal of Computational Chemistry</i>, pp. 2276–2282, 2017, doi:
    <a href="https://doi.org/10.1002/jcc.24878">10.1002/jcc.24878</a>.'
  mla: Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding
    the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” <i>Journal of Computational
    Chemistry</i>, 2017, pp. 2276–82, doi:<a href="https://doi.org/10.1002/jcc.24878">10.1002/jcc.24878</a>.
  short: A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational
    Chemistry (2017) 2276–2282.
date_created: 2019-09-20T11:56:58Z
date_updated: 2025-12-05T10:13:50Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '2'
- _id: '304'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.24878
funded_apc: '1'
language:
- iso: eng
page: 2276-2282
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
  issn:
  - 0192-8651
publication_status: published
status: public
title: Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8
  × 2) - (4 × 1) phase transition
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '13414'
author:
- first_name: A.
  full_name: Riefer, A.
  last_name: Riefer
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Riefer A, Schmidt WG. Solving the Bethe-Salpeter equation for the second-harmonic
    generation in Zn chalcogenides. <i>Physical Review B</i>. 2017;96(23). doi:<a
    href="https://doi.org/10.1103/physrevb.96.235206">10.1103/physrevb.96.235206</a>
  apa: Riefer, A., &#38; Schmidt, W. G. (2017). Solving the Bethe-Salpeter equation
    for the second-harmonic generation in Zn chalcogenides. <i>Physical Review B</i>,
    <i>96</i>(23). <a href="https://doi.org/10.1103/physrevb.96.235206">https://doi.org/10.1103/physrevb.96.235206</a>
  bibtex: '@article{Riefer_Schmidt_2017, title={Solving the Bethe-Salpeter equation
    for the second-harmonic generation in Zn chalcogenides}, volume={96}, DOI={<a
    href="https://doi.org/10.1103/physrevb.96.235206">10.1103/physrevb.96.235206</a>},
    number={23}, journal={Physical Review B}, author={Riefer, A. and Schmidt, Wolf
    Gero}, year={2017} }'
  chicago: Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation
    for the Second-Harmonic Generation in Zn Chalcogenides.” <i>Physical Review B</i>
    96, no. 23 (2017). <a href="https://doi.org/10.1103/physrevb.96.235206">https://doi.org/10.1103/physrevb.96.235206</a>.
  ieee: 'A. Riefer and W. G. Schmidt, “Solving the Bethe-Salpeter equation for the
    second-harmonic generation in Zn chalcogenides,” <i>Physical Review B</i>, vol.
    96, no. 23, 2017, doi: <a href="https://doi.org/10.1103/physrevb.96.235206">10.1103/physrevb.96.235206</a>.'
  mla: Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for
    the Second-Harmonic Generation in Zn Chalcogenides.” <i>Physical Review B</i>,
    vol. 96, no. 23, 2017, doi:<a href="https://doi.org/10.1103/physrevb.96.235206">10.1103/physrevb.96.235206</a>.
  short: A. Riefer, W.G. Schmidt, Physical Review B 96 (2017).
date_created: 2019-09-20T11:42:24Z
date_updated: 2025-12-05T10:15:21Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
- _id: '27'
- _id: '429'
doi: 10.1103/physrevb.96.235206
funded_apc: '1'
intvolume: '        96'
issue: '23'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
  name: TRR 142
- _id: '55'
  name: TRR 142 - Project Area B
- _id: '69'
  name: TRR 142 - Subproject B4
publication: Physical Review B
publication_identifier:
  issn:
  - 2469-9950
  - 2469-9969
publication_status: published
status: public
title: Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn
  chalcogenides
type: journal_article
user_id: '16199'
volume: 96
year: '2017'
...
---
_id: '13420'
author:
- first_name: Daijiro
  full_name: Nozaki, Daijiro
  last_name: Nozaki
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Nozaki D, Schmidt WG. Current density analysis of electron transport through
    molecular wires in open quantum systems. <i>Journal of Computational Chemistry</i>.
    2017;38:1685-1692. doi:<a href="https://doi.org/10.1002/jcc.24812">10.1002/jcc.24812</a>
  apa: Nozaki, D., &#38; Schmidt, W. G. (2017). Current density analysis of electron
    transport through molecular wires in open quantum systems. <i>Journal of Computational
    Chemistry</i>, <i>38</i>, 1685–1692. <a href="https://doi.org/10.1002/jcc.24812">https://doi.org/10.1002/jcc.24812</a>
  bibtex: '@article{Nozaki_Schmidt_2017, title={Current density analysis of electron
    transport through molecular wires in open quantum systems}, volume={38}, DOI={<a
    href="https://doi.org/10.1002/jcc.24812">10.1002/jcc.24812</a>}, journal={Journal
    of Computational Chemistry}, author={Nozaki, Daijiro and Schmidt, Wolf Gero},
    year={2017}, pages={1685–1692} }'
  chicago: 'Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron
    Transport through Molecular Wires in Open Quantum Systems.” <i>Journal of Computational
    Chemistry</i> 38 (2017): 1685–92. <a href="https://doi.org/10.1002/jcc.24812">https://doi.org/10.1002/jcc.24812</a>.'
  ieee: 'D. Nozaki and W. G. Schmidt, “Current density analysis of electron transport
    through molecular wires in open quantum systems,” <i>Journal of Computational
    Chemistry</i>, vol. 38, pp. 1685–1692, 2017, doi: <a href="https://doi.org/10.1002/jcc.24812">10.1002/jcc.24812</a>.'
  mla: Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron
    Transport through Molecular Wires in Open Quantum Systems.” <i>Journal of Computational
    Chemistry</i>, vol. 38, 2017, pp. 1685–92, doi:<a href="https://doi.org/10.1002/jcc.24812">10.1002/jcc.24812</a>.
  short: D. Nozaki, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 1685–1692.
date_created: 2019-09-20T12:02:27Z
date_updated: 2025-12-05T10:12:16Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.24812
funded_apc: '1'
intvolume: '        38'
language:
- iso: eng
page: 1685-1692
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
  issn:
  - 0192-8651
publication_status: published
status: public
title: Current density analysis of electron transport through molecular wires in open
  quantum systems
type: journal_article
user_id: '16199'
volume: 38
year: '2017'
...
---
_id: '13418'
article_number: '413001'
author:
- first_name: Simone
  full_name: Sanna, Simone
  last_name: Sanna
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: 'Sanna S, Schmidt WG. LiNbO3 surfaces from a microscopic perspective. <i>Journal
    of Physics: Condensed Matter</i>. Published online 2017. doi:<a href="https://doi.org/10.1088/1361-648x/aa818d">10.1088/1361-648x/aa818d</a>'
  apa: 'Sanna, S., &#38; Schmidt, W. G. (2017). LiNbO3 surfaces from a microscopic
    perspective. <i>Journal of Physics: Condensed Matter</i>, Article 413001. <a href="https://doi.org/10.1088/1361-648x/aa818d">https://doi.org/10.1088/1361-648x/aa818d</a>'
  bibtex: '@article{Sanna_Schmidt_2017, title={LiNbO3 surfaces from a microscopic
    perspective}, DOI={<a href="https://doi.org/10.1088/1361-648x/aa818d">10.1088/1361-648x/aa818d</a>},
    number={413001}, journal={Journal of Physics: Condensed Matter}, author={Sanna,
    Simone and Schmidt, Wolf Gero}, year={2017} }'
  chicago: 'Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic
    Perspective.” <i>Journal of Physics: Condensed Matter</i>, 2017. <a href="https://doi.org/10.1088/1361-648x/aa818d">https://doi.org/10.1088/1361-648x/aa818d</a>.'
  ieee: 'S. Sanna and W. G. Schmidt, “LiNbO3 surfaces from a microscopic perspective,”
    <i>Journal of Physics: Condensed Matter</i>, Art. no. 413001, 2017, doi: <a href="https://doi.org/10.1088/1361-648x/aa818d">10.1088/1361-648x/aa818d</a>.'
  mla: 'Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic
    Perspective.” <i>Journal of Physics: Condensed Matter</i>, 413001, 2017, doi:<a
    href="https://doi.org/10.1088/1361-648x/aa818d">10.1088/1361-648x/aa818d</a>.'
  short: 'S. Sanna, W.G. Schmidt, Journal of Physics: Condensed Matter (2017).'
date_created: 2019-09-20T11:59:09Z
date_updated: 2025-12-05T10:13:16Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1088/1361-648x/aa818d
funded_apc: '1'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
  issn:
  - 0953-8984
  - 1361-648X
publication_status: published
status: public
title: LiNbO3 surfaces from a microscopic perspective
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '13412'
author:
- first_name: Dagny D.
  full_name: Konieczna, Dagny D.
  last_name: Konieczna
- first_name: Harry
  full_name: Biller, Harry
  last_name: Biller
- first_name: Matthias
  full_name: Witte, Matthias
  last_name: Witte
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Adam
  full_name: Neuba, Adam
  last_name: Neuba
- first_name: René
  full_name: Wilhelm, René
  last_name: Wilhelm
citation:
  ama: Konieczna DD, Biller H, Witte M, Schmidt WG, Neuba A, Wilhelm R. New pyridinium
    based ionic dyes for the hydrogen evolution reaction. <i>Tetrahedron</i>. Published
    online 2017:142-149. doi:<a href="https://doi.org/10.1016/j.tet.2017.11.053">10.1016/j.tet.2017.11.053</a>
  apa: Konieczna, D. D., Biller, H., Witte, M., Schmidt, W. G., Neuba, A., &#38; Wilhelm,
    R. (2017). New pyridinium based ionic dyes for the hydrogen evolution reaction.
    <i>Tetrahedron</i>, 142–149. <a href="https://doi.org/10.1016/j.tet.2017.11.053">https://doi.org/10.1016/j.tet.2017.11.053</a>
  bibtex: '@article{Konieczna_Biller_Witte_Schmidt_Neuba_Wilhelm_2017, title={New
    pyridinium based ionic dyes for the hydrogen evolution reaction}, DOI={<a href="https://doi.org/10.1016/j.tet.2017.11.053">10.1016/j.tet.2017.11.053</a>},
    journal={Tetrahedron}, author={Konieczna, Dagny D. and Biller, Harry and Witte,
    Matthias and Schmidt, Wolf Gero and Neuba, Adam and Wilhelm, René}, year={2017},
    pages={142–149} }'
  chicago: Konieczna, Dagny D., Harry Biller, Matthias Witte, Wolf Gero Schmidt, Adam
    Neuba, and René Wilhelm. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution
    Reaction.” <i>Tetrahedron</i>, 2017, 142–49. <a href="https://doi.org/10.1016/j.tet.2017.11.053">https://doi.org/10.1016/j.tet.2017.11.053</a>.
  ieee: 'D. D. Konieczna, H. Biller, M. Witte, W. G. Schmidt, A. Neuba, and R. Wilhelm,
    “New pyridinium based ionic dyes for the hydrogen evolution reaction,” <i>Tetrahedron</i>,
    pp. 142–149, 2017, doi: <a href="https://doi.org/10.1016/j.tet.2017.11.053">10.1016/j.tet.2017.11.053</a>.'
  mla: Konieczna, Dagny D., et al. “New Pyridinium Based Ionic Dyes for the Hydrogen
    Evolution Reaction.” <i>Tetrahedron</i>, 2017, pp. 142–49, doi:<a href="https://doi.org/10.1016/j.tet.2017.11.053">10.1016/j.tet.2017.11.053</a>.
  short: D.D. Konieczna, H. Biller, M. Witte, W.G. Schmidt, A. Neuba, R. Wilhelm,
    Tetrahedron (2017) 142–149.
date_created: 2019-09-20T11:33:20Z
date_updated: 2025-12-05T10:16:13Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '2'
- _id: '312'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1016/j.tet.2017.11.053
language:
- iso: eng
page: 142-149
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Tetrahedron
publication_identifier:
  issn:
  - 0040-4020
publication_status: published
status: public
title: New pyridinium based ionic dyes for the hydrogen evolution reaction
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '13359'
article_number: '157401'
author:
- first_name: Xuekai
  full_name: Ma, Xuekai
  id: '59416'
  last_name: Ma
- first_name: Oleg A.
  full_name: Egorov, Oleg A.
  last_name: Egorov
- first_name: Stefan
  full_name: Schumacher, Stefan
  id: '27271'
  last_name: Schumacher
  orcid: 0000-0003-4042-4951
citation:
  ama: Ma X, Egorov OA, Schumacher S. Creation and Manipulation of Stable Dark Solitons
    and Vortices in Microcavity Polariton Condensates. <i>Physical Review Letters</i>.
    2017;118(15). doi:<a href="https://doi.org/10.1103/physrevlett.118.157401">10.1103/physrevlett.118.157401</a>
  apa: Ma, X., Egorov, O. A., &#38; Schumacher, S. (2017). Creation and Manipulation
    of Stable Dark Solitons and Vortices in Microcavity Polariton Condensates. <i>Physical
    Review Letters</i>, <i>118</i>(15), Article 157401. <a href="https://doi.org/10.1103/physrevlett.118.157401">https://doi.org/10.1103/physrevlett.118.157401</a>
  bibtex: '@article{Ma_Egorov_Schumacher_2017, title={Creation and Manipulation of
    Stable Dark Solitons and Vortices in Microcavity Polariton Condensates}, volume={118},
    DOI={<a href="https://doi.org/10.1103/physrevlett.118.157401">10.1103/physrevlett.118.157401</a>},
    number={15157401}, journal={Physical Review Letters}, author={Ma, Xuekai and Egorov,
    Oleg A. and Schumacher, Stefan}, year={2017} }'
  chicago: Ma, Xuekai, Oleg A. Egorov, and Stefan Schumacher. “Creation and Manipulation
    of Stable Dark Solitons and Vortices in Microcavity Polariton Condensates.” <i>Physical
    Review Letters</i> 118, no. 15 (2017). <a href="https://doi.org/10.1103/physrevlett.118.157401">https://doi.org/10.1103/physrevlett.118.157401</a>.
  ieee: 'X. Ma, O. A. Egorov, and S. Schumacher, “Creation and Manipulation of Stable
    Dark Solitons and Vortices in Microcavity Polariton Condensates,” <i>Physical
    Review Letters</i>, vol. 118, no. 15, Art. no. 157401, 2017, doi: <a href="https://doi.org/10.1103/physrevlett.118.157401">10.1103/physrevlett.118.157401</a>.'
  mla: Ma, Xuekai, et al. “Creation and Manipulation of Stable Dark Solitons and Vortices
    in Microcavity Polariton Condensates.” <i>Physical Review Letters</i>, vol. 118,
    no. 15, 157401, 2017, doi:<a href="https://doi.org/10.1103/physrevlett.118.157401">10.1103/physrevlett.118.157401</a>.
  short: X. Ma, O.A. Egorov, S. Schumacher, Physical Review Letters 118 (2017).
date_created: 2019-09-19T14:20:29Z
date_updated: 2025-12-05T14:35:53Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '705'
- _id: '35'
- _id: '27'
doi: 10.1103/physrevlett.118.157401
intvolume: '       118'
issue: '15'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review Letters
publication_identifier:
  issn:
  - 0031-9007
  - 1079-7114
publication_status: published
status: public
title: Creation and Manipulation of Stable Dark Solitons and Vortices in Microcavity
  Polariton Condensates
type: journal_article
user_id: '16199'
volume: 118
year: '2017'
...
---
_id: '13358'
author:
- first_name: Joachim
  full_name: Vollbrecht, Joachim
  last_name: Vollbrecht
- first_name: Christian
  full_name: Wiebeler, Christian
  last_name: Wiebeler
- first_name: Stefan
  full_name: Schumacher, Stefan
  id: '27271'
  last_name: Schumacher
  orcid: 0000-0003-4042-4951
- first_name: Harald
  full_name: Bock, Harald
  last_name: Bock
- first_name: Heinz-Siegfried
  full_name: Kitzerow, Heinz-Siegfried
  id: '254'
  last_name: Kitzerow
citation:
  ama: Vollbrecht J, Wiebeler C, Schumacher S, Bock H, Kitzerow H-S. Enhanced columnar
    mesophase range through distortions in arene cores. <i>Molecular Crystals and
    Liquid Crystals</i>. Published online 2017:66-73. doi:<a href="https://doi.org/10.1080/15421406.2017.1284387">10.1080/15421406.2017.1284387</a>
  apa: Vollbrecht, J., Wiebeler, C., Schumacher, S., Bock, H., &#38; Kitzerow, H.-S.
    (2017). Enhanced columnar mesophase range through distortions in arene cores.
    <i>Molecular Crystals and Liquid Crystals</i>, 66–73. <a href="https://doi.org/10.1080/15421406.2017.1284387">https://doi.org/10.1080/15421406.2017.1284387</a>
  bibtex: '@article{Vollbrecht_Wiebeler_Schumacher_Bock_Kitzerow_2017, title={Enhanced
    columnar mesophase range through distortions in arene cores}, DOI={<a href="https://doi.org/10.1080/15421406.2017.1284387">10.1080/15421406.2017.1284387</a>},
    journal={Molecular Crystals and Liquid Crystals}, author={Vollbrecht, Joachim
    and Wiebeler, Christian and Schumacher, Stefan and Bock, Harald and Kitzerow,
    Heinz-Siegfried}, year={2017}, pages={66–73} }'
  chicago: Vollbrecht, Joachim, Christian Wiebeler, Stefan Schumacher, Harald Bock,
    and Heinz-Siegfried Kitzerow. “Enhanced Columnar Mesophase Range through Distortions
    in Arene Cores.” <i>Molecular Crystals and Liquid Crystals</i>, 2017, 66–73. <a
    href="https://doi.org/10.1080/15421406.2017.1284387">https://doi.org/10.1080/15421406.2017.1284387</a>.
  ieee: 'J. Vollbrecht, C. Wiebeler, S. Schumacher, H. Bock, and H.-S. Kitzerow, “Enhanced
    columnar mesophase range through distortions in arene cores,” <i>Molecular Crystals
    and Liquid Crystals</i>, pp. 66–73, 2017, doi: <a href="https://doi.org/10.1080/15421406.2017.1284387">10.1080/15421406.2017.1284387</a>.'
  mla: Vollbrecht, Joachim, et al. “Enhanced Columnar Mesophase Range through Distortions
    in Arene Cores.” <i>Molecular Crystals and Liquid Crystals</i>, 2017, pp. 66–73,
    doi:<a href="https://doi.org/10.1080/15421406.2017.1284387">10.1080/15421406.2017.1284387</a>.
  short: J. Vollbrecht, C. Wiebeler, S. Schumacher, H. Bock, H.-S. Kitzerow, Molecular
    Crystals and Liquid Crystals (2017) 66–73.
date_created: 2019-09-19T14:18:30Z
date_updated: 2025-12-05T14:37:29Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '313'
- _id: '230'
- _id: '35'
doi: 10.1080/15421406.2017.1284387
funded_apc: '1'
language:
- iso: eng
page: 66-73
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Molecular Crystals and Liquid Crystals
publication_identifier:
  issn:
  - 1542-1406
  - 1563-5287
publication_status: published
status: public
title: Enhanced columnar mesophase range through distortions in arene cores
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '13361'
article_number: '061108'
author:
- first_name: O.
  full_name: Lafont, O.
  last_name: Lafont
- first_name: S. M. H.
  full_name: Luk, S. M. H.
  last_name: Luk
- first_name: P.
  full_name: Lewandowski, P.
  last_name: Lewandowski
- first_name: N. H.
  full_name: Kwong, N. H.
  last_name: Kwong
- first_name: P. T.
  full_name: Leung, P. T.
  last_name: Leung
- first_name: E.
  full_name: Galopin, E.
  last_name: Galopin
- first_name: A.
  full_name: Lemaitre, A.
  last_name: Lemaitre
- first_name: J.
  full_name: Tignon, J.
  last_name: Tignon
- first_name: Stefan
  full_name: Schumacher, Stefan
  id: '27271'
  last_name: Schumacher
  orcid: 0000-0003-4042-4951
- first_name: E.
  full_name: Baudin, E.
  last_name: Baudin
- first_name: R.
  full_name: Binder, R.
  last_name: Binder
citation:
  ama: Lafont O, Luk SMH, Lewandowski P, et al. Controlling the optical spin Hall
    effect with light. <i>Applied Physics Letters</i>. Published online 2017. doi:<a
    href="https://doi.org/10.1063/1.4975681">10.1063/1.4975681</a>
  apa: Lafont, O., Luk, S. M. H., Lewandowski, P., Kwong, N. H., Leung, P. T., Galopin,
    E., Lemaitre, A., Tignon, J., Schumacher, S., Baudin, E., &#38; Binder, R. (2017).
    Controlling the optical spin Hall effect with light. <i>Applied Physics Letters</i>,
    Article 061108. <a href="https://doi.org/10.1063/1.4975681">https://doi.org/10.1063/1.4975681</a>
  bibtex: '@article{Lafont_Luk_Lewandowski_Kwong_Leung_Galopin_Lemaitre_Tignon_Schumacher_Baudin_et
    al._2017, title={Controlling the optical spin Hall effect with light}, DOI={<a
    href="https://doi.org/10.1063/1.4975681">10.1063/1.4975681</a>}, number={061108},
    journal={Applied Physics Letters}, author={Lafont, O. and Luk, S. M. H. and Lewandowski,
    P. and Kwong, N. H. and Leung, P. T. and Galopin, E. and Lemaitre, A. and Tignon,
    J. and Schumacher, Stefan and Baudin, E. and et al.}, year={2017} }'
  chicago: Lafont, O., S. M. H. Luk, P. Lewandowski, N. H. Kwong, P. T. Leung, E.
    Galopin, A. Lemaitre, et al. “Controlling the Optical Spin Hall Effect with Light.”
    <i>Applied Physics Letters</i>, 2017. <a href="https://doi.org/10.1063/1.4975681">https://doi.org/10.1063/1.4975681</a>.
  ieee: 'O. Lafont <i>et al.</i>, “Controlling the optical spin Hall effect with light,”
    <i>Applied Physics Letters</i>, Art. no. 061108, 2017, doi: <a href="https://doi.org/10.1063/1.4975681">10.1063/1.4975681</a>.'
  mla: Lafont, O., et al. “Controlling the Optical Spin Hall Effect with Light.” <i>Applied
    Physics Letters</i>, 061108, 2017, doi:<a href="https://doi.org/10.1063/1.4975681">10.1063/1.4975681</a>.
  short: O. Lafont, S.M.H. Luk, P. Lewandowski, N.H. Kwong, P.T. Leung, E. Galopin,
    A. Lemaitre, J. Tignon, S. Schumacher, E. Baudin, R. Binder, Applied Physics Letters
    (2017).
date_created: 2019-09-19T14:22:46Z
date_updated: 2025-12-05T14:37:50Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1063/1.4975681
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Applied Physics Letters
publication_identifier:
  issn:
  - 0003-6951
  - 1077-3118
publication_status: published
status: public
title: Controlling the optical spin Hall effect with light
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '13356'
article_number: '235301'
author:
- first_name: Xuekai
  full_name: Ma, Xuekai
  id: '59416'
  last_name: Ma
- first_name: Stefan
  full_name: Schumacher, Stefan
  id: '27271'
  last_name: Schumacher
  orcid: 0000-0003-4042-4951
citation:
  ama: Ma X, Schumacher S. Vortex-vortex control in exciton-polariton condensates.
    <i>Physical Review B</i>. 2017;95(23). doi:<a href="https://doi.org/10.1103/physrevb.95.235301">10.1103/physrevb.95.235301</a>
  apa: Ma, X., &#38; Schumacher, S. (2017). Vortex-vortex control in exciton-polariton
    condensates. <i>Physical Review B</i>, <i>95</i>(23), Article 235301. <a href="https://doi.org/10.1103/physrevb.95.235301">https://doi.org/10.1103/physrevb.95.235301</a>
  bibtex: '@article{Ma_Schumacher_2017, title={Vortex-vortex control in exciton-polariton
    condensates}, volume={95}, DOI={<a href="https://doi.org/10.1103/physrevb.95.235301">10.1103/physrevb.95.235301</a>},
    number={23235301}, journal={Physical Review B}, author={Ma, Xuekai and Schumacher,
    Stefan}, year={2017} }'
  chicago: Ma, Xuekai, and Stefan Schumacher. “Vortex-Vortex Control in Exciton-Polariton
    Condensates.” <i>Physical Review B</i> 95, no. 23 (2017). <a href="https://doi.org/10.1103/physrevb.95.235301">https://doi.org/10.1103/physrevb.95.235301</a>.
  ieee: 'X. Ma and S. Schumacher, “Vortex-vortex control in exciton-polariton condensates,”
    <i>Physical Review B</i>, vol. 95, no. 23, Art. no. 235301, 2017, doi: <a href="https://doi.org/10.1103/physrevb.95.235301">10.1103/physrevb.95.235301</a>.'
  mla: Ma, Xuekai, and Stefan Schumacher. “Vortex-Vortex Control in Exciton-Polariton
    Condensates.” <i>Physical Review B</i>, vol. 95, no. 23, 235301, 2017, doi:<a
    href="https://doi.org/10.1103/physrevb.95.235301">10.1103/physrevb.95.235301</a>.
  short: X. Ma, S. Schumacher, Physical Review B 95 (2017).
date_created: 2019-09-19T14:13:01Z
date_updated: 2025-12-05T14:37:00Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '230'
- _id: '705'
- _id: '35'
- _id: '27'
doi: 10.1103/physrevb.95.235301
intvolume: '        95'
issue: '23'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
  issn:
  - 2469-9950
  - 2469-9969
publication_status: published
status: public
title: Vortex-vortex control in exciton-polariton condensates
type: journal_article
user_id: '16199'
volume: 95
year: '2017'
...
---
_id: '13803'
article_number: '465901'
author:
- first_name: P
  full_name: Giannozzi, P
  last_name: Giannozzi
- first_name: O
  full_name: Andreussi, O
  last_name: Andreussi
- first_name: T
  full_name: Brumme, T
  last_name: Brumme
- first_name: O
  full_name: Bunau, O
  last_name: Bunau
- first_name: M
  full_name: Buongiorno Nardelli, M
  last_name: Buongiorno Nardelli
- first_name: M
  full_name: Calandra, M
  last_name: Calandra
- first_name: R
  full_name: Car, R
  last_name: Car
- first_name: C
  full_name: Cavazzoni, C
  last_name: Cavazzoni
- first_name: D
  full_name: Ceresoli, D
  last_name: Ceresoli
- first_name: M
  full_name: Cococcioni, M
  last_name: Cococcioni
- first_name: N
  full_name: Colonna, N
  last_name: Colonna
- first_name: I
  full_name: Carnimeo, I
  last_name: Carnimeo
- first_name: A
  full_name: Dal Corso, A
  last_name: Dal Corso
- first_name: S
  full_name: de Gironcoli, S
  last_name: de Gironcoli
- first_name: P
  full_name: Delugas, P
  last_name: Delugas
- first_name: R A
  full_name: DiStasio, R A
  last_name: DiStasio
- first_name: A
  full_name: Ferretti, A
  last_name: Ferretti
- first_name: A
  full_name: Floris, A
  last_name: Floris
- first_name: G
  full_name: Fratesi, G
  last_name: Fratesi
- first_name: G
  full_name: Fugallo, G
  last_name: Fugallo
- first_name: R
  full_name: Gebauer, R
  last_name: Gebauer
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
- first_name: F
  full_name: Giustino, F
  last_name: Giustino
- first_name: T
  full_name: Gorni, T
  last_name: Gorni
- first_name: J
  full_name: Jia, J
  last_name: Jia
- first_name: M
  full_name: Kawamura, M
  last_name: Kawamura
- first_name: H-Y
  full_name: Ko, H-Y
  last_name: Ko
- first_name: A
  full_name: Kokalj, A
  last_name: Kokalj
- first_name: E
  full_name: Küçükbenli, E
  last_name: Küçükbenli
- first_name: M
  full_name: Lazzeri, M
  last_name: Lazzeri
- first_name: M
  full_name: Marsili, M
  last_name: Marsili
- first_name: N
  full_name: Marzari, N
  last_name: Marzari
- first_name: F
  full_name: Mauri, F
  last_name: Mauri
- first_name: N L
  full_name: Nguyen, N L
  last_name: Nguyen
- first_name: H-V
  full_name: Nguyen, H-V
  last_name: Nguyen
- first_name: A
  full_name: Otero-de-la-Roza, A
  last_name: Otero-de-la-Roza
- first_name: L
  full_name: Paulatto, L
  last_name: Paulatto
- first_name: S
  full_name: Poncé, S
  last_name: Poncé
- first_name: D
  full_name: Rocca, D
  last_name: Rocca
- first_name: R
  full_name: Sabatini, R
  last_name: Sabatini
- first_name: B
  full_name: Santra, B
  last_name: Santra
- first_name: M
  full_name: Schlipf, M
  last_name: Schlipf
- first_name: A P
  full_name: Seitsonen, A P
  last_name: Seitsonen
- first_name: A
  full_name: Smogunov, A
  last_name: Smogunov
- first_name: I
  full_name: Timrov, I
  last_name: Timrov
- first_name: T
  full_name: Thonhauser, T
  last_name: Thonhauser
- first_name: P
  full_name: Umari, P
  last_name: Umari
- first_name: N
  full_name: Vast, N
  last_name: Vast
- first_name: X
  full_name: Wu, X
  last_name: Wu
- first_name: S
  full_name: Baroni, S
  last_name: Baroni
citation:
  ama: 'Giannozzi P, Andreussi O, Brumme T, et al. Advanced capabilities for materials
    modelling with Quantum ESPRESSO. <i>Journal of Physics: Condensed Matter</i>.
    2017;29(46). doi:<a href="https://doi.org/10.1088/1361-648x/aa8f79">10.1088/1361-648x/aa8f79</a>'
  apa: 'Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli,
    M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna,
    N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio, R. A.,
    Ferretti, A., Floris, A., Fratesi, G., … Baroni, S. (2017). Advanced capabilities
    for materials modelling with Quantum ESPRESSO. <i>Journal of Physics: Condensed
    Matter</i>, <i>29</i>(46), Article 465901. <a href="https://doi.org/10.1088/1361-648x/aa8f79">https://doi.org/10.1088/1361-648x/aa8f79</a>'
  bibtex: '@article{Giannozzi_Andreussi_Brumme_Bunau_Buongiorno Nardelli_Calandra_Car_Cavazzoni_Ceresoli_Cococcioni_et
    al._2017, title={Advanced capabilities for materials modelling with Quantum ESPRESSO},
    volume={29}, DOI={<a href="https://doi.org/10.1088/1361-648x/aa8f79">10.1088/1361-648x/aa8f79</a>},
    number={46465901}, journal={Journal of Physics: Condensed Matter}, author={Giannozzi,
    P and Andreussi, O and Brumme, T and Bunau, O and Buongiorno Nardelli, M and Calandra,
    M and Car, R and Cavazzoni, C and Ceresoli, D and Cococcioni, M and et al.}, year={2017}
    }'
  chicago: 'Giannozzi, P, O Andreussi, T Brumme, O Bunau, M Buongiorno Nardelli, M
    Calandra, R Car, et al. “Advanced Capabilities for Materials Modelling with Quantum
    ESPRESSO.” <i>Journal of Physics: Condensed Matter</i> 29, no. 46 (2017). <a href="https://doi.org/10.1088/1361-648x/aa8f79">https://doi.org/10.1088/1361-648x/aa8f79</a>.'
  ieee: 'P. Giannozzi <i>et al.</i>, “Advanced capabilities for materials modelling
    with Quantum ESPRESSO,” <i>Journal of Physics: Condensed Matter</i>, vol. 29,
    no. 46, Art. no. 465901, 2017, doi: <a href="https://doi.org/10.1088/1361-648x/aa8f79">10.1088/1361-648x/aa8f79</a>.'
  mla: 'Giannozzi, P., et al. “Advanced Capabilities for Materials Modelling with
    Quantum ESPRESSO.” <i>Journal of Physics: Condensed Matter</i>, vol. 29, no. 46,
    465901, 2017, doi:<a href="https://doi.org/10.1088/1361-648x/aa8f79">10.1088/1361-648x/aa8f79</a>.'
  short: 'P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli,
    M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I.
    Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R.A. DiStasio, A. Ferretti,
    A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni,
    J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili,
    N. Marzari, F. Mauri, N.L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto,
    S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A.P. Seitsonen, A. Smogunov,
    I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni, Journal of Physics:
    Condensed Matter 29 (2017).'
date_created: 2019-10-11T10:45:17Z
date_updated: 2025-12-16T07:55:01Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1088/1361-648x/aa8f79
funded_apc: '1'
intvolume: '        29'
issue: '46'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
  issn:
  - 0953-8984
  - 1361-648X
publication_status: published
status: public
title: Advanced capabilities for materials modelling with Quantum ESPRESSO
type: journal_article
user_id: '16199'
volume: 29
year: '2017'
...
---
_id: '7481'
abstract:
- lang: eng
  text: The electronic band structures of hexagonal ZnO and cubic ZnS, ZnSe, and ZnTe
    compounds are determined within hybrid-density-functional theory and quasiparticle
    calculations. It is found that the band-edge energies calculated on the G0W0 (Zn
    chalcogenides) or GW (ZnO) level of theory agree well with experiment, while fully
    self-consistent QSGW calculations are required for the correct description of
    the Zn 3d bands. The quasiparticle band structures are used to calculate the linear
    response and second-harmonic-generation (SHG) spectra of the Zn–VI compounds.
    Excitonic effects in the optical absorption are accounted for within the Bethe–Salpeter
    approach. The calculated spectra are discussed in the context of previous experimental
    data and present SHG measurements for ZnO.
article_number: '215702'
article_type: original
author:
- first_name: Arthur
  full_name: Riefer, Arthur
  last_name: Riefer
- first_name: Nils
  full_name: Weber, Nils
  last_name: Weber
- first_name: Johannes
  full_name: Mund, Johannes
  last_name: Mund
- first_name: Dmitri R.
  full_name: Yakovlev, Dmitri R.
  last_name: Yakovlev
- first_name: Manfred
  full_name: Bayer, Manfred
  last_name: Bayer
- first_name: Arno
  full_name: Schindlmayr, Arno
  id: '458'
  last_name: Schindlmayr
  orcid: 0000-0002-4855-071X
- first_name: Cedrik
  full_name: Meier, Cedrik
  id: '20798'
  last_name: Meier
  orcid: https://orcid.org/0000-0002-3787-3572
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: 'Riefer A, Weber N, Mund J, et al. Zn–VI quasiparticle gaps and optical spectra
    from many-body calculations. <i>Journal of Physics: Condensed Matter</i>. 2017;29(21).
    doi:<a href="https://doi.org/10.1088/1361-648x/aa6b2a">10.1088/1361-648x/aa6b2a</a>'
  apa: 'Riefer, A., Weber, N., Mund, J., Yakovlev, D. R., Bayer, M., Schindlmayr,
    A., Meier, C., &#38; Schmidt, W. G. (2017). Zn–VI quasiparticle gaps and optical
    spectra from many-body calculations. <i>Journal of Physics: Condensed Matter</i>,
    <i>29</i>(21), Article 215702. <a href="https://doi.org/10.1088/1361-648x/aa6b2a">https://doi.org/10.1088/1361-648x/aa6b2a</a>'
  bibtex: '@article{Riefer_Weber_Mund_Yakovlev_Bayer_Schindlmayr_Meier_Schmidt_2017,
    title={Zn–VI quasiparticle gaps and optical spectra from many-body calculations},
    volume={29}, DOI={<a href="https://doi.org/10.1088/1361-648x/aa6b2a">10.1088/1361-648x/aa6b2a</a>},
    number={21215702}, journal={Journal of Physics: Condensed Matter}, publisher={IOP
    Publishing}, author={Riefer, Arthur and Weber, Nils and Mund, Johannes and Yakovlev,
    Dmitri R. and Bayer, Manfred and Schindlmayr, Arno and Meier, Cedrik and Schmidt,
    Wolf Gero}, year={2017} }'
  chicago: 'Riefer, Arthur, Nils Weber, Johannes Mund, Dmitri R. Yakovlev, Manfred
    Bayer, Arno Schindlmayr, Cedrik Meier, and Wolf Gero Schmidt. “Zn–VI Quasiparticle
    Gaps and Optical Spectra from Many-Body Calculations.” <i>Journal of Physics:
    Condensed Matter</i> 29, no. 21 (2017). <a href="https://doi.org/10.1088/1361-648x/aa6b2a">https://doi.org/10.1088/1361-648x/aa6b2a</a>.'
  ieee: 'A. Riefer <i>et al.</i>, “Zn–VI quasiparticle gaps and optical spectra from
    many-body calculations,” <i>Journal of Physics: Condensed Matter</i>, vol. 29,
    no. 21, Art. no. 215702, 2017, doi: <a href="https://doi.org/10.1088/1361-648x/aa6b2a">10.1088/1361-648x/aa6b2a</a>.'
  mla: 'Riefer, Arthur, et al. “Zn–VI Quasiparticle Gaps and Optical Spectra from
    Many-Body Calculations.” <i>Journal of Physics: Condensed Matter</i>, vol. 29,
    no. 21, 215702, IOP Publishing, 2017, doi:<a href="https://doi.org/10.1088/1361-648x/aa6b2a">10.1088/1361-648x/aa6b2a</a>.'
  short: 'A. Riefer, N. Weber, J. Mund, D.R. Yakovlev, M. Bayer, A. Schindlmayr, C.
    Meier, W.G. Schmidt, Journal of Physics: Condensed Matter 29 (2017).'
date_created: 2019-02-04T13:46:58Z
date_updated: 2025-12-16T11:07:33Z
ddc:
- '530'
department:
- _id: '287'
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '429'
- _id: '27'
doi: 10.1088/1361-648x/aa6b2a
external_id:
  isi:
  - '000400093100001'
  pmid:
  - '28374685'
file:
- access_level: closed
  content_type: application/pdf
  creator: schindlm
  date_created: 2020-08-28T14:01:15Z
  date_updated: 2020-08-30T14:34:08Z
  description: © 2017 IOP Publishing Ltd
  file_id: '18574'
  file_name: Riefer_2017_J._Phys. _Condens._Matter_29_215702.pdf
  file_size: 2551657
  relation: main_file
  title: Zn–VI quasiparticle gaps and optical spectra from many-body calculations
file_date_updated: 2020-08-30T14:34:08Z
has_accepted_license: '1'
intvolume: '        29'
isi: '1'
issue: '21'
language:
- iso: eng
pmid: '1'
project:
- _id: '53'
  name: TRR 142
- _id: '55'
  name: TRR 142 - Project Area B
- _id: '66'
  name: TRR 142 - Subproject B1
- _id: '69'
  name: TRR 142 - Subproject B4
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
  eissn:
  - 1361-648X
  issn:
  - 0953-8984
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
status: public
title: Zn–VI quasiparticle gaps and optical spectra from many-body calculations
type: journal_article
user_id: '16199'
volume: 29
year: '2017'
...
---
_id: '13289'
article_number: '033827'
author:
- first_name: A.
  full_name: Yulin, A.
  last_name: Yulin
- first_name: R.
  full_name: Driben, R.
  last_name: Driben
- first_name: Torsten
  full_name: Meier, Torsten
  id: '344'
  last_name: Meier
  orcid: 0000-0001-8864-2072
citation:
  ama: Yulin A, Driben R, Meier T. Bloch oscillations and resonant radiation of light
    propagating in arrays of nonlinear fibers with high-order dispersion. <i>Physical
    Review A</i>. 2017;96(3). doi:<a href="https://doi.org/10.1103/physreva.96.033827">10.1103/physreva.96.033827</a>
  apa: Yulin, A., Driben, R., &#38; Meier, T. (2017). Bloch oscillations and resonant
    radiation of light propagating in arrays of nonlinear fibers with high-order dispersion.
    <i>Physical Review A</i>, <i>96</i>(3), Article 033827. <a href="https://doi.org/10.1103/physreva.96.033827">https://doi.org/10.1103/physreva.96.033827</a>
  bibtex: '@article{Yulin_Driben_Meier_2017, title={Bloch oscillations and resonant
    radiation of light propagating in arrays of nonlinear fibers with high-order dispersion},
    volume={96}, DOI={<a href="https://doi.org/10.1103/physreva.96.033827">10.1103/physreva.96.033827</a>},
    number={3033827}, journal={Physical Review A}, author={Yulin, A. and Driben, R.
    and Meier, Torsten}, year={2017} }'
  chicago: Yulin, A., R. Driben, and Torsten Meier. “Bloch Oscillations and Resonant
    Radiation of Light Propagating in Arrays of Nonlinear Fibers with High-Order Dispersion.”
    <i>Physical Review A</i> 96, no. 3 (2017). <a href="https://doi.org/10.1103/physreva.96.033827">https://doi.org/10.1103/physreva.96.033827</a>.
  ieee: 'A. Yulin, R. Driben, and T. Meier, “Bloch oscillations and resonant radiation
    of light propagating in arrays of nonlinear fibers with high-order dispersion,”
    <i>Physical Review A</i>, vol. 96, no. 3, Art. no. 033827, 2017, doi: <a href="https://doi.org/10.1103/physreva.96.033827">10.1103/physreva.96.033827</a>.'
  mla: Yulin, A., et al. “Bloch Oscillations and Resonant Radiation of Light Propagating
    in Arrays of Nonlinear Fibers with High-Order Dispersion.” <i>Physical Review
    A</i>, vol. 96, no. 3, 033827, 2017, doi:<a href="https://doi.org/10.1103/physreva.96.033827">10.1103/physreva.96.033827</a>.
  short: A. Yulin, R. Driben, T. Meier, Physical Review A 96 (2017).
date_created: 2019-09-18T14:40:34Z
date_updated: 2025-12-16T16:42:47Z
department:
- _id: '15'
- _id: '170'
- _id: '293'
- _id: '429'
- _id: '230'
- _id: '35'
- _id: '27'
doi: 10.1103/physreva.96.033827
intvolume: '        96'
issue: '3'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
  name: TRR 142
- _id: '56'
  name: TRR 142 - Project Area C
- _id: '72'
  name: TRR 142 - Subproject C2
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '53'
  name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten
    zu funktionellen Strukturen'
publication: Physical Review A
publication_identifier:
  issn:
  - 2469-9926
  - 2469-9934
publication_status: published
status: public
title: Bloch oscillations and resonant radiation of light propagating in arrays of
  nonlinear fibers with high-order dispersion
type: journal_article
user_id: '16199'
volume: 96
year: '2017'
...
---
_id: '13332'
article_number: '205201'
author:
- first_name: Reinold
  full_name: Podzimski, Reinold
  last_name: Podzimski
- first_name: Huynh Thanh
  full_name: Duc, Huynh Thanh
  last_name: Duc
- first_name: Torsten
  full_name: Meier, Torsten
  id: '344'
  last_name: Meier
  orcid: 0000-0001-8864-2072
citation:
  ama: Podzimski R, Duc HT, Meier T. Anisotropic excitons and their contributions
    to shift current transients in bulk GaAs. <i>Physical Review B</i>. 2017;96(20).
    doi:<a href="https://doi.org/10.1103/physrevb.96.205201">10.1103/physrevb.96.205201</a>
  apa: Podzimski, R., Duc, H. T., &#38; Meier, T. (2017). Anisotropic excitons and
    their contributions to shift current transients in bulk GaAs. <i>Physical Review
    B</i>, <i>96</i>(20), Article 205201. <a href="https://doi.org/10.1103/physrevb.96.205201">https://doi.org/10.1103/physrevb.96.205201</a>
  bibtex: '@article{Podzimski_Duc_Meier_2017, title={Anisotropic excitons and their
    contributions to shift current transients in bulk GaAs}, volume={96}, DOI={<a
    href="https://doi.org/10.1103/physrevb.96.205201">10.1103/physrevb.96.205201</a>},
    number={20205201}, journal={Physical Review B}, author={Podzimski, Reinold and
    Duc, Huynh Thanh and Meier, Torsten}, year={2017} }'
  chicago: Podzimski, Reinold, Huynh Thanh Duc, and Torsten Meier. “Anisotropic Excitons
    and Their Contributions to Shift Current Transients in Bulk GaAs.” <i>Physical
    Review B</i> 96, no. 20 (2017). <a href="https://doi.org/10.1103/physrevb.96.205201">https://doi.org/10.1103/physrevb.96.205201</a>.
  ieee: 'R. Podzimski, H. T. Duc, and T. Meier, “Anisotropic excitons and their contributions
    to shift current transients in bulk GaAs,” <i>Physical Review B</i>, vol. 96,
    no. 20, Art. no. 205201, 2017, doi: <a href="https://doi.org/10.1103/physrevb.96.205201">10.1103/physrevb.96.205201</a>.'
  mla: Podzimski, Reinold, et al. “Anisotropic Excitons and Their Contributions to
    Shift Current Transients in Bulk GaAs.” <i>Physical Review B</i>, vol. 96, no.
    20, 205201, 2017, doi:<a href="https://doi.org/10.1103/physrevb.96.205201">10.1103/physrevb.96.205201</a>.
  short: R. Podzimski, H.T. Duc, T. Meier, Physical Review B 96 (2017).
date_created: 2019-09-19T12:57:11Z
date_updated: 2025-12-16T16:43:14Z
department:
- _id: '15'
- _id: '170'
- _id: '293'
- _id: '230'
- _id: '35'
- _id: '27'
doi: 10.1103/physrevb.96.205201
intvolume: '        96'
issue: '20'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Physical Review B
publication_identifier:
  issn:
  - 2469-9950
  - 2469-9969
publication_status: published
status: public
title: Anisotropic excitons and their contributions to shift current transients in
  bulk GaAs
type: journal_article
user_id: '16199'
volume: 96
year: '2017'
...