---
_id: '13510'
author:
- first_name: Alexander
  full_name: Hoffmann, Alexander
  last_name: Hoffmann
- first_name: Martin
  full_name: Rohrmüller, Martin
  last_name: Rohrmüller
- first_name: Anton
  full_name: Jesser, Anton
  last_name: Jesser
- first_name: Ines
  full_name: dos Santos Vieira, Ines
  last_name: dos Santos Vieira
- 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: 'Hoffmann A, Rohrmüller M, Jesser A, dos Santos Vieira I, Schmidt WG, Herres-Pawlis
    S. Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes:
    Insights from TD-DFT and many-body perturbation theory (part II). <i>Journal of
    Computational Chemistry</i>. 2014;35(29-30):2146-2161. doi:<a href="https://doi.org/10.1002/jcc.23740">10.1002/jcc.23740</a>'
  apa: 'Hoffmann, A., Rohrmüller, M., Jesser, A., dos Santos Vieira, I., Schmidt,
    W. G., &#38; Herres-Pawlis, S. (2014). Geometrical and optical benchmarking of
    copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation
    theory (part II). <i>Journal of Computational Chemistry</i>, <i>35</i>(29–30),
    2146–2161. <a href="https://doi.org/10.1002/jcc.23740">https://doi.org/10.1002/jcc.23740</a>'
  bibtex: '@article{Hoffmann_Rohrmüller_Jesser_dos Santos Vieira_Schmidt_Herres-Pawlis_2014,
    title={Geometrical and optical benchmarking of copper(II) guanidine-quinoline
    complexes: Insights from TD-DFT and many-body perturbation theory (part II)},
    volume={35}, DOI={<a href="https://doi.org/10.1002/jcc.23740">10.1002/jcc.23740</a>},
    number={29–30}, journal={Journal of Computational Chemistry}, author={Hoffmann,
    Alexander and Rohrmüller, Martin and Jesser, Anton and dos Santos Vieira, Ines
    and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}, year={2014}, pages={2146–2161}
    }'
  chicago: 'Hoffmann, Alexander, Martin Rohrmüller, Anton Jesser, Ines dos Santos
    Vieira, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “Geometrical and Optical Benchmarking
    of Copper(II) Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body
    Perturbation Theory (Part II).” <i>Journal of Computational Chemistry</i> 35,
    no. 29–30 (2014): 2146–61. <a href="https://doi.org/10.1002/jcc.23740">https://doi.org/10.1002/jcc.23740</a>.'
  ieee: 'A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W. G. Schmidt,
    and S. Herres-Pawlis, “Geometrical and optical benchmarking of copper(II) guanidine-quinoline
    complexes: Insights from TD-DFT and many-body perturbation theory (part II),”
    <i>Journal of Computational Chemistry</i>, vol. 35, no. 29–30, pp. 2146–2161,
    2014, doi: <a href="https://doi.org/10.1002/jcc.23740">10.1002/jcc.23740</a>.'
  mla: 'Hoffmann, Alexander, et al. “Geometrical and Optical Benchmarking of Copper(II)
    Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body Perturbation
    Theory (Part II).” <i>Journal of Computational Chemistry</i>, vol. 35, no. 29–30,
    2014, pp. 2146–61, doi:<a href="https://doi.org/10.1002/jcc.23740">10.1002/jcc.23740</a>.'
  short: A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W.G. Schmidt,
    S. Herres-Pawlis, Journal of Computational Chemistry 35 (2014) 2146–2161.
date_created: 2019-09-30T13:29:41Z
date_updated: 2025-12-05T10:34:29Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '2'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.23740
intvolume: '        35'
issue: 29-30
language:
- iso: eng
page: 2146-2161
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: 'Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes:
  Insights from TD-DFT and many-body perturbation theory (part II)'
type: journal_article
user_id: '16199'
volume: 35
year: '2014'
...
---
_id: '13509'
author:
- first_name: Deok Mahn
  full_name: Oh, Deok Mahn
  last_name: Oh
- first_name: S.
  full_name: Wippermann, S.
  last_name: Wippermann
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Han Woong
  full_name: Yeom, Han Woong
  last_name: Yeom
citation:
  ama: 'Oh DM, Wippermann S, Schmidt WG, Yeom HW. Oxygen adsorbates on the Si(111)4×1-In
    metallic atomic wire: Scanning tunneling microscopy and density-functional theory
    calculations. <i>Physical Review B</i>. 2014;90(15). doi:<a href="https://doi.org/10.1103/physrevb.90.155432">10.1103/physrevb.90.155432</a>'
  apa: 'Oh, D. M., Wippermann, S., Schmidt, W. G., &#38; Yeom, H. W. (2014). Oxygen
    adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy
    and density-functional theory calculations. <i>Physical Review B</i>, <i>90</i>(15).
    <a href="https://doi.org/10.1103/physrevb.90.155432">https://doi.org/10.1103/physrevb.90.155432</a>'
  bibtex: '@article{Oh_Wippermann_Schmidt_Yeom_2014, title={Oxygen adsorbates on the
    Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional
    theory calculations}, volume={90}, DOI={<a href="https://doi.org/10.1103/physrevb.90.155432">10.1103/physrevb.90.155432</a>},
    number={15}, journal={Physical Review B}, author={Oh, Deok Mahn and Wippermann,
    S. and Schmidt, Wolf Gero and Yeom, Han Woong}, year={2014} }'
  chicago: 'Oh, Deok Mahn, S. Wippermann, Wolf Gero Schmidt, and Han Woong Yeom. “Oxygen
    Adsorbates on the Si(111)4×1-In Metallic Atomic Wire: Scanning Tunneling Microscopy
    and Density-Functional Theory Calculations.” <i>Physical Review B</i> 90, no.
    15 (2014). <a href="https://doi.org/10.1103/physrevb.90.155432">https://doi.org/10.1103/physrevb.90.155432</a>.'
  ieee: 'D. M. Oh, S. Wippermann, W. G. Schmidt, and H. W. Yeom, “Oxygen adsorbates
    on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional
    theory calculations,” <i>Physical Review B</i>, vol. 90, no. 15, 2014, doi: <a
    href="https://doi.org/10.1103/physrevb.90.155432">10.1103/physrevb.90.155432</a>.'
  mla: 'Oh, Deok Mahn, et al. “Oxygen Adsorbates on the Si(111)4×1-In Metallic Atomic
    Wire: Scanning Tunneling Microscopy and Density-Functional Theory Calculations.”
    <i>Physical Review B</i>, vol. 90, no. 15, 2014, doi:<a href="https://doi.org/10.1103/physrevb.90.155432">10.1103/physrevb.90.155432</a>.'
  short: D.M. Oh, S. Wippermann, W.G. Schmidt, H.W. Yeom, Physical Review B 90 (2014).
date_created: 2019-09-30T13:27:45Z
date_updated: 2025-12-05T10:34:49Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.90.155432
intvolume: '        90'
issue: '15'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: 'Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling
  microscopy and density-functional theory calculations'
type: journal_article
user_id: '16199'
volume: 90
year: '2014'
...
---
_id: '13511'
article_number: '253201'
author:
- first_name: M
  full_name: Landmann, M
  last_name: Landmann
- first_name: T
  full_name: Köhler, T
  last_name: Köhler
- first_name: E
  full_name: Rauls, E
  last_name: Rauls
- first_name: T
  full_name: Frauenheim, T
  last_name: Frauenheim
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: 'Landmann M, Köhler T, Rauls E, Frauenheim T, Schmidt WG. The atomic structure
    of ternary amorphous TixSi1−xO2hybrid oxides. <i>Journal of Physics: Condensed
    Matter</i>. 2014;26. doi:<a href="https://doi.org/10.1088/0953-8984/26/25/253201">10.1088/0953-8984/26/25/253201</a>'
  apa: 'Landmann, M., Köhler, T., Rauls, E., Frauenheim, T., &#38; Schmidt, W. G.
    (2014). The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides. <i>Journal
    of Physics: Condensed Matter</i>, <i>26</i>, Article 253201. <a href="https://doi.org/10.1088/0953-8984/26/25/253201">https://doi.org/10.1088/0953-8984/26/25/253201</a>'
  bibtex: '@article{Landmann_Köhler_Rauls_Frauenheim_Schmidt_2014, title={The atomic
    structure of ternary amorphous TixSi1−xO2hybrid oxides}, volume={26}, DOI={<a
    href="https://doi.org/10.1088/0953-8984/26/25/253201">10.1088/0953-8984/26/25/253201</a>},
    number={253201}, journal={Journal of Physics: Condensed Matter}, author={Landmann,
    M and Köhler, T and Rauls, E and Frauenheim, T and Schmidt, Wolf Gero}, year={2014}
    }'
  chicago: 'Landmann, M, T Köhler, E Rauls, T Frauenheim, and Wolf Gero Schmidt. “The
    Atomic Structure of Ternary Amorphous TixSi1−xO2hybrid Oxides.” <i>Journal of
    Physics: Condensed Matter</i> 26 (2014). <a href="https://doi.org/10.1088/0953-8984/26/25/253201">https://doi.org/10.1088/0953-8984/26/25/253201</a>.'
  ieee: 'M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, and W. G. Schmidt, “The
    atomic structure of ternary amorphous TixSi1−xO2hybrid oxides,” <i>Journal of
    Physics: Condensed Matter</i>, vol. 26, Art. no. 253201, 2014, doi: <a href="https://doi.org/10.1088/0953-8984/26/25/253201">10.1088/0953-8984/26/25/253201</a>.'
  mla: 'Landmann, M., et al. “The Atomic Structure of Ternary Amorphous TixSi1−xO2hybrid
    Oxides.” <i>Journal of Physics: Condensed Matter</i>, vol. 26, 253201, 2014, doi:<a
    href="https://doi.org/10.1088/0953-8984/26/25/253201">10.1088/0953-8984/26/25/253201</a>.'
  short: 'M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, W.G. Schmidt, Journal of
    Physics: Condensed Matter 26 (2014).'
date_created: 2019-09-30T13:31:47Z
date_updated: 2025-12-05T10:34:00Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1088/0953-8984/26/25/253201
intvolume: '        26'
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: The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides
type: journal_article
user_id: '16199'
volume: 26
year: '2014'
...
---
_id: '13513'
author:
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
- first_name: N. J.
  full_name: Vollmers, N. J.
  last_name: Vollmers
- first_name: A.
  full_name: Lücke, A.
  last_name: Lücke
- first_name: M.
  full_name: Babilon, M.
  last_name: Babilon
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Gerstmann U, Vollmers NJ, Lücke A, Babilon M, Schmidt WG. Rashba splitting
    and relativistic energy shifts in In/Si(111) nanowires. <i>Physical Review B</i>.
    2014;89(16). doi:<a href="https://doi.org/10.1103/physrevb.89.165431">10.1103/physrevb.89.165431</a>
  apa: Gerstmann, U., Vollmers, N. J., Lücke, A., Babilon, M., &#38; Schmidt, W. G.
    (2014). Rashba splitting and relativistic energy shifts in In/Si(111) nanowires.
    <i>Physical Review B</i>, <i>89</i>(16). <a href="https://doi.org/10.1103/physrevb.89.165431">https://doi.org/10.1103/physrevb.89.165431</a>
  bibtex: '@article{Gerstmann_Vollmers_Lücke_Babilon_Schmidt_2014, title={Rashba splitting
    and relativistic energy shifts in In/Si(111) nanowires}, volume={89}, DOI={<a
    href="https://doi.org/10.1103/physrevb.89.165431">10.1103/physrevb.89.165431</a>},
    number={16}, journal={Physical Review B}, author={Gerstmann, Uwe and Vollmers,
    N. J. and Lücke, A. and Babilon, M. and Schmidt, Wolf Gero}, year={2014} }'
  chicago: Gerstmann, Uwe, N. J. Vollmers, A. Lücke, M. Babilon, and Wolf Gero Schmidt.
    “Rashba Splitting and Relativistic Energy Shifts in In/Si(111) Nanowires.” <i>Physical
    Review B</i> 89, no. 16 (2014). <a href="https://doi.org/10.1103/physrevb.89.165431">https://doi.org/10.1103/physrevb.89.165431</a>.
  ieee: 'U. Gerstmann, N. J. Vollmers, A. Lücke, M. Babilon, and W. G. Schmidt, “Rashba
    splitting and relativistic energy shifts in In/Si(111) nanowires,” <i>Physical
    Review B</i>, vol. 89, no. 16, 2014, doi: <a href="https://doi.org/10.1103/physrevb.89.165431">10.1103/physrevb.89.165431</a>.'
  mla: Gerstmann, Uwe, et al. “Rashba Splitting and Relativistic Energy Shifts in
    In/Si(111) Nanowires.” <i>Physical Review B</i>, vol. 89, no. 16, 2014, doi:<a
    href="https://doi.org/10.1103/physrevb.89.165431">10.1103/physrevb.89.165431</a>.
  short: U. Gerstmann, N.J. Vollmers, A. Lücke, M. Babilon, W.G. Schmidt, Physical
    Review B 89 (2014).
date_created: 2019-09-30T13:36:43Z
date_updated: 2025-12-05T10:33:07Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '790'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.89.165431
intvolume: '        89'
issue: '16'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: Rashba splitting and relativistic energy shifts in In/Si(111) nanowires
type: journal_article
user_id: '16199'
volume: 89
year: '2014'
...
---
_id: '13516'
author:
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: S.
  full_name: Rode, S.
  last_name: Rode
- first_name: S.
  full_name: Klassen, S.
  last_name: Klassen
- first_name: A.
  full_name: Kühnle, A.
  last_name: Kühnle
citation:
  ama: Sanna S, Schmidt WG, Rode S, Klassen S, Kühnle A. Unraveling theLiNbO3X-cut
    surface by atomic force microscopy and density functional theory. <i>Physical
    Review B</i>. 2014;89(7). doi:<a href="https://doi.org/10.1103/physrevb.89.075403">10.1103/physrevb.89.075403</a>
  apa: Sanna, S., Schmidt, W. G., Rode, S., Klassen, S., &#38; Kühnle, A. (2014).
    Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional
    theory. <i>Physical Review B</i>, <i>89</i>(7). <a href="https://doi.org/10.1103/physrevb.89.075403">https://doi.org/10.1103/physrevb.89.075403</a>
  bibtex: '@article{Sanna_Schmidt_Rode_Klassen_Kühnle_2014, title={Unraveling theLiNbO3X-cut
    surface by atomic force microscopy and density functional theory}, volume={89},
    DOI={<a href="https://doi.org/10.1103/physrevb.89.075403">10.1103/physrevb.89.075403</a>},
    number={7}, journal={Physical Review B}, author={Sanna, S. and Schmidt, Wolf Gero
    and Rode, S. and Klassen, S. and Kühnle, A.}, year={2014} }'
  chicago: Sanna, S., Wolf Gero Schmidt, S. Rode, S. Klassen, and A. Kühnle. “Unraveling
    TheLiNbO3X-Cut Surface by Atomic Force Microscopy and Density Functional Theory.”
    <i>Physical Review B</i> 89, no. 7 (2014). <a href="https://doi.org/10.1103/physrevb.89.075403">https://doi.org/10.1103/physrevb.89.075403</a>.
  ieee: 'S. Sanna, W. G. Schmidt, S. Rode, S. Klassen, and A. Kühnle, “Unraveling
    theLiNbO3X-cut surface by atomic force microscopy and density functional theory,”
    <i>Physical Review B</i>, vol. 89, no. 7, 2014, doi: <a href="https://doi.org/10.1103/physrevb.89.075403">10.1103/physrevb.89.075403</a>.'
  mla: Sanna, S., et al. “Unraveling TheLiNbO3X-Cut Surface by Atomic Force Microscopy
    and Density Functional Theory.” <i>Physical Review B</i>, vol. 89, no. 7, 2014,
    doi:<a href="https://doi.org/10.1103/physrevb.89.075403">10.1103/physrevb.89.075403</a>.
  short: S. Sanna, W.G. Schmidt, S. Rode, S. Klassen, A. Kühnle, Physical Review B
    89 (2014).
date_created: 2019-09-30T13:42:07Z
date_updated: 2025-12-05T10:31:19Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.89.075403
intvolume: '        89'
issue: '7'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional
  theory
type: journal_article
user_id: '16199'
volume: 89
year: '2014'
...
---
_id: '13515'
author:
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: R.
  full_name: Hölscher, R.
  last_name: Hölscher
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: 'Sanna S, Hölscher R, Schmidt WG. Temperature dependent LiNbO3(0001): Surface
    reconstruction and surface charge. <i>Applied Surface Science</i>. Published online
    2014:70-78. doi:<a href="https://doi.org/10.1016/j.apsusc.2014.01.104">10.1016/j.apsusc.2014.01.104</a>'
  apa: 'Sanna, S., Hölscher, R., &#38; Schmidt, W. G. (2014). Temperature dependent
    LiNbO3(0001): Surface reconstruction and surface charge. <i>Applied Surface Science</i>,
    70–78. <a href="https://doi.org/10.1016/j.apsusc.2014.01.104">https://doi.org/10.1016/j.apsusc.2014.01.104</a>'
  bibtex: '@article{Sanna_Hölscher_Schmidt_2014, title={Temperature dependent LiNbO3(0001):
    Surface reconstruction and surface charge}, DOI={<a href="https://doi.org/10.1016/j.apsusc.2014.01.104">10.1016/j.apsusc.2014.01.104</a>},
    journal={Applied Surface Science}, author={Sanna, S. and Hölscher, R. and Schmidt,
    Wolf Gero}, year={2014}, pages={70–78} }'
  chicago: 'Sanna, S., R. Hölscher, and Wolf Gero Schmidt. “Temperature Dependent
    LiNbO3(0001): Surface Reconstruction and Surface Charge.” <i>Applied Surface Science</i>,
    2014, 70–78. <a href="https://doi.org/10.1016/j.apsusc.2014.01.104">https://doi.org/10.1016/j.apsusc.2014.01.104</a>.'
  ieee: 'S. Sanna, R. Hölscher, and W. G. Schmidt, “Temperature dependent LiNbO3(0001):
    Surface reconstruction and surface charge,” <i>Applied Surface Science</i>, pp.
    70–78, 2014, doi: <a href="https://doi.org/10.1016/j.apsusc.2014.01.104">10.1016/j.apsusc.2014.01.104</a>.'
  mla: 'Sanna, S., et al. “Temperature Dependent LiNbO3(0001): Surface Reconstruction
    and Surface Charge.” <i>Applied Surface Science</i>, 2014, pp. 70–78, doi:<a href="https://doi.org/10.1016/j.apsusc.2014.01.104">10.1016/j.apsusc.2014.01.104</a>.'
  short: S. Sanna, R. Hölscher, W.G. Schmidt, Applied Surface Science (2014) 70–78.
date_created: 2019-09-30T13:40:10Z
date_updated: 2025-12-05T10:31:53Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '429'
- _id: '27'
doi: 10.1016/j.apsusc.2014.01.104
language:
- iso: eng
page: 70-78
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: Applied Surface Science
publication_identifier:
  issn:
  - 0169-4332
publication_status: published
status: public
title: 'Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge'
type: journal_article
user_id: '16199'
year: '2014'
...
---
_id: '13508'
author:
- first_name: Q.
  full_name: Guo, Q.
  last_name: Guo
- first_name: A.
  full_name: Paulheim, A.
  last_name: Paulheim
- first_name: M.
  full_name: Sokolowski, M.
  last_name: Sokolowski
- first_name: Hazem
  full_name: Aldahhak, Hazem
  last_name: Aldahhak
- 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: Guo Q, Paulheim A, Sokolowski M, Aldahhak H, Rauls E, Schmidt WG. Adsorption
    of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface. <i>The Journal
    of Physical Chemistry C</i>. 2014;118:29911-29918. doi:<a href="https://doi.org/10.1021/jp509663s">10.1021/jp509663s</a>
  apa: Guo, Q., Paulheim, A., Sokolowski, M., Aldahhak, H., Rauls, E., &#38; Schmidt,
    W. G. (2014). Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100)
    Surface. <i>The Journal of Physical Chemistry C</i>, <i>118</i>, 29911–29918.
    <a href="https://doi.org/10.1021/jp509663s">https://doi.org/10.1021/jp509663s</a>
  bibtex: '@article{Guo_Paulheim_Sokolowski_Aldahhak_Rauls_Schmidt_2014, title={Adsorption
    of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface}, volume={118},
    DOI={<a href="https://doi.org/10.1021/jp509663s">10.1021/jp509663s</a>}, journal={The
    Journal of Physical Chemistry C}, author={Guo, Q. and Paulheim, A. and Sokolowski,
    M. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero}, year={2014}, pages={29911–29918}
    }'
  chicago: 'Guo, Q., A. Paulheim, M. Sokolowski, Hazem Aldahhak, E. Rauls, and Wolf
    Gero Schmidt. “Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100)
    Surface.” <i>The Journal of Physical Chemistry C</i> 118 (2014): 29911–18. <a
    href="https://doi.org/10.1021/jp509663s">https://doi.org/10.1021/jp509663s</a>.'
  ieee: 'Q. Guo, A. Paulheim, M. Sokolowski, H. Aldahhak, E. Rauls, and W. G. Schmidt,
    “Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface,”
    <i>The Journal of Physical Chemistry C</i>, vol. 118, pp. 29911–29918, 2014, doi:
    <a href="https://doi.org/10.1021/jp509663s">10.1021/jp509663s</a>.'
  mla: Guo, Q., et al. “Adsorption of PTCDA on Terraces and at Steps Sites of the
    KCl(100) Surface.” <i>The Journal of Physical Chemistry C</i>, vol. 118, 2014,
    pp. 29911–18, doi:<a href="https://doi.org/10.1021/jp509663s">10.1021/jp509663s</a>.
  short: Q. Guo, A. Paulheim, M. Sokolowski, H. Aldahhak, E. Rauls, W.G. Schmidt,
    The Journal of Physical Chemistry C 118 (2014) 29911–29918.
date_created: 2019-09-30T13:26:17Z
date_updated: 2025-12-05T10:35:20Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1021/jp509663s
intvolume: '       118'
language:
- iso: eng
page: 29911-29918
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry C
publication_identifier:
  issn:
  - 1932-7447
  - 1932-7455
publication_status: published
status: public
title: Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface
type: journal_article
user_id: '16199'
volume: 118
year: '2014'
...
---
_id: '15864'
abstract:
- lang: eng
  text: Starting from the extended Su-Schrieffer-Heeger model, multiband semiconductor
    Bloch equations are formulated in momentum space and applied to the analysis of
    the linear optical response of semiconducting carbon nanotubes (SCNTs). This formalism
    includes the coupling of electron-hole pair excitations between different valence
    and conduction bands, originating from the electron-hole Coulomb attraction. The
    influence of these couplings, which are referred to as nondiagonal interband Coulomb
    interaction (NDI-CI), on the linear excitonic absorption spectra is investigated
    and discussed for light fields polarized parallel to the tube direction. The results
    show that the intervalley NDI-CI leads to a significant increase of the band gap
    and a decrease of the exciton binding energy that results in a blueshift of the
    lowest-frequency excitonic absorption peak. The strength of these effects depends
    on the symmetry of the SCNT. Furthermore, for zigzag SCNTs with higher symmetry
    other nonintervalley NDI-CI terms also affect the spectral positions of excitonic
    absorption peaks.
article_number: '155407'
author:
- first_name: Hong
  full_name: Liu, Hong
  last_name: Liu
- first_name: Stefan
  full_name: Schumacher, Stefan
  id: '27271'
  last_name: Schumacher
  orcid: 0000-0003-4042-4951
- first_name: Torsten
  full_name: Meier, Torsten
  id: '344'
  last_name: Meier
  orcid: 0000-0001-8864-2072
citation:
  ama: Liu H, Schumacher S, Meier T. Influence of Coulomb-induced band couplings on
    linear excitonic absorption spectra of semiconducting carbon nanotubes. <i>Physical
    Review B</i>. 2014;89(15). doi:<a href="https://doi.org/10.1103/physrevb.89.155407">10.1103/physrevb.89.155407</a>
  apa: Liu, H., Schumacher, S., &#38; Meier, T. (2014). Influence of Coulomb-induced
    band couplings on linear excitonic absorption spectra of semiconducting carbon
    nanotubes. <i>Physical Review B</i>, <i>89</i>(15), Article 155407. <a href="https://doi.org/10.1103/physrevb.89.155407">https://doi.org/10.1103/physrevb.89.155407</a>
  bibtex: '@article{Liu_Schumacher_Meier_2014, title={Influence of Coulomb-induced
    band couplings on linear excitonic absorption spectra of semiconducting carbon
    nanotubes}, volume={89}, DOI={<a href="https://doi.org/10.1103/physrevb.89.155407">10.1103/physrevb.89.155407</a>},
    number={15155407}, journal={Physical Review B}, author={Liu, Hong and Schumacher,
    Stefan and Meier, Torsten}, year={2014} }'
  chicago: Liu, Hong, Stefan Schumacher, and Torsten Meier. “Influence of Coulomb-Induced
    Band Couplings on Linear Excitonic Absorption Spectra of Semiconducting Carbon
    Nanotubes.” <i>Physical Review B</i> 89, no. 15 (2014). <a href="https://doi.org/10.1103/physrevb.89.155407">https://doi.org/10.1103/physrevb.89.155407</a>.
  ieee: 'H. Liu, S. Schumacher, and T. Meier, “Influence of Coulomb-induced band couplings
    on linear excitonic absorption spectra of semiconducting carbon nanotubes,” <i>Physical
    Review B</i>, vol. 89, no. 15, Art. no. 155407, 2014, doi: <a href="https://doi.org/10.1103/physrevb.89.155407">10.1103/physrevb.89.155407</a>.'
  mla: Liu, Hong, et al. “Influence of Coulomb-Induced Band Couplings on Linear Excitonic
    Absorption Spectra of Semiconducting Carbon Nanotubes.” <i>Physical Review B</i>,
    vol. 89, no. 15, 155407, 2014, doi:<a href="https://doi.org/10.1103/physrevb.89.155407">10.1103/physrevb.89.155407</a>.
  short: H. Liu, S. Schumacher, T. Meier, Physical Review B 89 (2014).
date_created: 2020-02-10T11:55:39Z
date_updated: 2025-12-05T14:51:59Z
department:
- _id: '15'
- _id: '170'
- _id: '293'
- _id: '297'
- _id: '230'
- _id: '35'
doi: 10.1103/physrevb.89.155407
intvolume: '        89'
issue: '15'
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:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: Influence of Coulomb-induced band couplings on linear excitonic absorption
  spectra of semiconducting carbon nanotubes
type: journal_article
user_id: '16199'
volume: 89
year: '2014'
...
---
_id: '15865'
author:
- first_name: P.
  full_name: Lewandowski, P.
  last_name: Lewandowski
- first_name: V.
  full_name: Ardizzone, V.
  last_name: Ardizzone
- first_name: Y. C.
  full_name: Tse, Y. C.
  last_name: Tse
- first_name: N. H.
  full_name: Kwong, N. H.
  last_name: Kwong
- first_name: M. H.
  full_name: Luk, M. H.
  last_name: Luk
- first_name: A.
  full_name: Lücke, A.
  last_name: Lücke
- first_name: M.
  full_name: Abbarchi, M.
  last_name: Abbarchi
- first_name: J.
  full_name: Bloch, J.
  last_name: Bloch
- first_name: E.
  full_name: Baudin, E.
  last_name: Baudin
- first_name: E.
  full_name: Galopin, E.
  last_name: Galopin
- first_name: A.
  full_name: Lemaître, A.
  last_name: Lemaître
- first_name: P. T.
  full_name: Leung, P. T.
  last_name: Leung
- first_name: Ph.
  full_name: Roussignol, Ph.
  last_name: Roussignol
- first_name: R.
  full_name: Binder, R.
  last_name: Binder
- 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
citation:
  ama: 'Lewandowski P, Ardizzone V, Tse YC, et al. Formation and control of transverse
    patterns in a quantum fluid of microcavity polaritons. In: Betz M, Elezzabi AY,
    Song J-J, Tsen K-T, eds. <i>Ultrafast Phenomena and Nanophotonics XVIII</i>. ;
    2014. doi:<a href="https://doi.org/10.1117/12.2037174">10.1117/12.2037174</a>'
  apa: Lewandowski, P., Ardizzone, V., Tse, Y. C., Kwong, N. H., Luk, M. H., Lücke,
    A., Abbarchi, M., Bloch, J., Baudin, E., Galopin, E., Lemaître, A., Leung, P.
    T., Roussignol, Ph., Binder, R., Tignon, J., &#38; Schumacher, S. (2014). Formation
    and control of transverse patterns in a quantum fluid of microcavity polaritons.
    In M. Betz, A. Y. Elezzabi, J.-J. Song, &#38; K.-T. Tsen (Eds.), <i>Ultrafast
    Phenomena and Nanophotonics XVIII</i>. <a href="https://doi.org/10.1117/12.2037174">https://doi.org/10.1117/12.2037174</a>
  bibtex: '@inproceedings{Lewandowski_Ardizzone_Tse_Kwong_Luk_Lücke_Abbarchi_Bloch_Baudin_Galopin_et
    al._2014, title={Formation and control of transverse patterns in a quantum fluid
    of microcavity polaritons}, DOI={<a href="https://doi.org/10.1117/12.2037174">10.1117/12.2037174</a>},
    booktitle={Ultrafast Phenomena and Nanophotonics XVIII}, author={Lewandowski,
    P. and Ardizzone, V. and Tse, Y. C. and Kwong, N. H. and Luk, M. H. and Lücke,
    A. and Abbarchi, M. and Bloch, J. and Baudin, E. and Galopin, E. and et al.},
    editor={Betz, Markus and Elezzabi, Abdulhakem Y. and Song, Jin-Joo and Tsen, Kong-Thon},
    year={2014} }'
  chicago: Lewandowski, P., V. Ardizzone, Y. C. Tse, N. H. Kwong, M. H. Luk, A. Lücke,
    M. Abbarchi, et al. “Formation and Control of Transverse Patterns in a Quantum
    Fluid of Microcavity Polaritons.” In <i>Ultrafast Phenomena and Nanophotonics
    XVIII</i>, edited by Markus Betz, Abdulhakem Y. Elezzabi, Jin-Joo Song, and Kong-Thon
    Tsen, 2014. <a href="https://doi.org/10.1117/12.2037174">https://doi.org/10.1117/12.2037174</a>.
  ieee: 'P. Lewandowski <i>et al.</i>, “Formation and control of transverse patterns
    in a quantum fluid of microcavity polaritons,” in <i>Ultrafast Phenomena and Nanophotonics
    XVIII</i>, 2014, doi: <a href="https://doi.org/10.1117/12.2037174">10.1117/12.2037174</a>.'
  mla: Lewandowski, P., et al. “Formation and Control of Transverse Patterns in a
    Quantum Fluid of Microcavity Polaritons.” <i>Ultrafast Phenomena and Nanophotonics
    XVIII</i>, edited by Markus Betz et al., 2014, doi:<a href="https://doi.org/10.1117/12.2037174">10.1117/12.2037174</a>.
  short: 'P. Lewandowski, V. Ardizzone, Y.C. Tse, N.H. Kwong, M.H. Luk, A. Lücke,
    M. Abbarchi, J. Bloch, E. Baudin, E. Galopin, A. Lemaître, P.T. Leung, Ph. Roussignol,
    R. Binder, J. Tignon, S. Schumacher, in: M. Betz, A.Y. Elezzabi, J.-J. Song, K.-T.
    Tsen (Eds.), Ultrafast Phenomena and Nanophotonics XVIII, 2014.'
date_created: 2020-02-10T11:56:39Z
date_updated: 2025-12-05T14:50:58Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1117/12.2037174
editor:
- first_name: Markus
  full_name: Betz, Markus
  last_name: Betz
- first_name: Abdulhakem Y.
  full_name: Elezzabi, Abdulhakem Y.
  last_name: Elezzabi
- first_name: Jin-Joo
  full_name: Song, Jin-Joo
  last_name: Song
- first_name: Kong-Thon
  full_name: Tsen, Kong-Thon
  last_name: Tsen
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Ultrafast Phenomena and Nanophotonics XVIII
publication_status: published
status: public
title: Formation and control of transverse patterns in a quantum fluid of microcavity
  polaritons
type: conference
user_id: '16199'
year: '2014'
...
---
_id: '15863'
author:
- first_name: Joachim
  full_name: Vollbrecht, Joachim
  last_name: Vollbrecht
- first_name: Harald
  full_name: Bock, Harald
  last_name: Bock
- 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: Heinz-Siegfried
  full_name: Kitzerow, Heinz-Siegfried
  id: '254'
  last_name: Kitzerow
citation:
  ama: 'Vollbrecht J, Bock H, Wiebeler C, Schumacher S, Kitzerow H-S. Polycyclic Aromatic
    Hydrocarbons Obtained by Lateral Core Extension of Mesogenic Perylenes: Absorption
    and Optoelectronic Properties. <i>Chemistry - A European Journal</i>. Published
    online 2014:12026-12031. doi:<a href="https://doi.org/10.1002/chem.201403287">10.1002/chem.201403287</a>'
  apa: 'Vollbrecht, J., Bock, H., Wiebeler, C., Schumacher, S., &#38; Kitzerow, H.-S.
    (2014). Polycyclic Aromatic Hydrocarbons Obtained by Lateral Core Extension of
    Mesogenic Perylenes: Absorption and Optoelectronic Properties. <i>Chemistry -
    A European Journal</i>, 12026–12031. <a href="https://doi.org/10.1002/chem.201403287">https://doi.org/10.1002/chem.201403287</a>'
  bibtex: '@article{Vollbrecht_Bock_Wiebeler_Schumacher_Kitzerow_2014, title={Polycyclic
    Aromatic Hydrocarbons Obtained by Lateral Core Extension of Mesogenic Perylenes:
    Absorption and Optoelectronic Properties}, DOI={<a href="https://doi.org/10.1002/chem.201403287">10.1002/chem.201403287</a>},
    journal={Chemistry - A European Journal}, author={Vollbrecht, Joachim and Bock,
    Harald and Wiebeler, Christian and Schumacher, Stefan and Kitzerow, Heinz-Siegfried},
    year={2014}, pages={12026–12031} }'
  chicago: 'Vollbrecht, Joachim, Harald Bock, Christian Wiebeler, Stefan Schumacher,
    and Heinz-Siegfried Kitzerow. “Polycyclic Aromatic Hydrocarbons Obtained by Lateral
    Core Extension of Mesogenic Perylenes: Absorption and Optoelectronic Properties.”
    <i>Chemistry - A European Journal</i>, 2014, 12026–31. <a href="https://doi.org/10.1002/chem.201403287">https://doi.org/10.1002/chem.201403287</a>.'
  ieee: 'J. Vollbrecht, H. Bock, C. Wiebeler, S. Schumacher, and H.-S. Kitzerow, “Polycyclic
    Aromatic Hydrocarbons Obtained by Lateral Core Extension of Mesogenic Perylenes:
    Absorption and Optoelectronic Properties,” <i>Chemistry - A European Journal</i>,
    pp. 12026–12031, 2014, doi: <a href="https://doi.org/10.1002/chem.201403287">10.1002/chem.201403287</a>.'
  mla: 'Vollbrecht, Joachim, et al. “Polycyclic Aromatic Hydrocarbons Obtained by
    Lateral Core Extension of Mesogenic Perylenes: Absorption and Optoelectronic Properties.”
    <i>Chemistry - A European Journal</i>, 2014, pp. 12026–31, doi:<a href="https://doi.org/10.1002/chem.201403287">10.1002/chem.201403287</a>.'
  short: J. Vollbrecht, H. Bock, C. Wiebeler, S. Schumacher, H.-S. Kitzerow, Chemistry
    - A European Journal (2014) 12026–12031.
date_created: 2020-02-10T11:54:49Z
date_updated: 2025-12-05T14:51:34Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '313'
- _id: '230'
- _id: '2'
- _id: '35'
- _id: '27'
doi: 10.1002/chem.201403287
language:
- iso: eng
page: 12026-12031
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Chemistry - A European Journal
publication_identifier:
  issn:
  - 0947-6539
publication_status: published
status: public
title: 'Polycyclic Aromatic Hydrocarbons Obtained by Lateral Core Extension of Mesogenic
  Perylenes: Absorption and Optoelectronic Properties'
type: journal_article
user_id: '16199'
year: '2014'
...
---
_id: '15861'
author:
- first_name: Hans
  full_name: Riesen, Hans
  last_name: Riesen
- 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
citation:
  ama: 'Riesen H, Wiebeler C, Schumacher S. Optical Spectroscopy of Graphene Quantum
    Dots: The Case of C132. <i>The Journal of Physical Chemistry A</i>. Published
    online 2014:5189-5195. doi:<a href="https://doi.org/10.1021/jp502753a">10.1021/jp502753a</a>'
  apa: 'Riesen, H., Wiebeler, C., &#38; Schumacher, S. (2014). Optical Spectroscopy
    of Graphene Quantum Dots: The Case of C132. <i>The Journal of Physical Chemistry
    A</i>, 5189–5195. <a href="https://doi.org/10.1021/jp502753a">https://doi.org/10.1021/jp502753a</a>'
  bibtex: '@article{Riesen_Wiebeler_Schumacher_2014, title={Optical Spectroscopy of
    Graphene Quantum Dots: The Case of C132}, DOI={<a href="https://doi.org/10.1021/jp502753a">10.1021/jp502753a</a>},
    journal={The Journal of Physical Chemistry A}, author={Riesen, Hans and Wiebeler,
    Christian and Schumacher, Stefan}, year={2014}, pages={5189–5195} }'
  chicago: 'Riesen, Hans, Christian Wiebeler, and Stefan Schumacher. “Optical Spectroscopy
    of Graphene Quantum Dots: The Case of C132.” <i>The Journal of Physical Chemistry
    A</i>, 2014, 5189–95. <a href="https://doi.org/10.1021/jp502753a">https://doi.org/10.1021/jp502753a</a>.'
  ieee: 'H. Riesen, C. Wiebeler, and S. Schumacher, “Optical Spectroscopy of Graphene
    Quantum Dots: The Case of C132,” <i>The Journal of Physical Chemistry A</i>, pp.
    5189–5195, 2014, doi: <a href="https://doi.org/10.1021/jp502753a">10.1021/jp502753a</a>.'
  mla: 'Riesen, Hans, et al. “Optical Spectroscopy of Graphene Quantum Dots: The Case
    of C132.” <i>The Journal of Physical Chemistry A</i>, 2014, pp. 5189–95, doi:<a
    href="https://doi.org/10.1021/jp502753a">10.1021/jp502753a</a>.'
  short: H. Riesen, C. Wiebeler, S. Schumacher, The Journal of Physical Chemistry
    A (2014) 5189–5195.
date_created: 2020-02-10T11:53:23Z
date_updated: 2025-12-05T14:50:18Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '35'
- _id: '27'
- _id: '230'
doi: 10.1021/jp502753a
language:
- iso: eng
page: 5189-5195
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry A
publication_identifier:
  issn:
  - 1089-5639
  - 1520-5215
publication_status: published
status: public
title: 'Optical Spectroscopy of Graphene Quantum Dots: The Case of C132'
type: journal_article
user_id: '16199'
year: '2014'
...
---
_id: '15862'
author:
- 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
citation:
  ama: 'Wiebeler C, Schumacher S. Quantum Yields and Reaction Times of Photochromic
    Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type.
    <i>The Journal of Physical Chemistry A</i>. Published online 2014:7816-7823. doi:<a
    href="https://doi.org/10.1021/jp506316w">10.1021/jp506316w</a>'
  apa: 'Wiebeler, C., &#38; Schumacher, S. (2014). Quantum Yields and Reaction Times
    of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal-
    and Inverse-Type. <i>The Journal of Physical Chemistry A</i>, 7816–7823. <a href="https://doi.org/10.1021/jp506316w">https://doi.org/10.1021/jp506316w</a>'
  bibtex: '@article{Wiebeler_Schumacher_2014, title={Quantum Yields and Reaction Times
    of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal-
    and Inverse-Type}, DOI={<a href="https://doi.org/10.1021/jp506316w">10.1021/jp506316w</a>},
    journal={The Journal of Physical Chemistry A}, author={Wiebeler, Christian and
    Schumacher, Stefan}, year={2014}, pages={7816–7823} }'
  chicago: 'Wiebeler, Christian, and Stefan Schumacher. “Quantum Yields and Reaction
    Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics
    for Normal- and Inverse-Type.” <i>The Journal of Physical Chemistry A</i>, 2014,
    7816–23. <a href="https://doi.org/10.1021/jp506316w">https://doi.org/10.1021/jp506316w</a>.'
  ieee: 'C. Wiebeler and S. Schumacher, “Quantum Yields and Reaction Times of Photochromic
    Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type,”
    <i>The Journal of Physical Chemistry A</i>, pp. 7816–7823, 2014, doi: <a href="https://doi.org/10.1021/jp506316w">10.1021/jp506316w</a>.'
  mla: 'Wiebeler, Christian, and Stefan Schumacher. “Quantum Yields and Reaction Times
    of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal-
    and Inverse-Type.” <i>The Journal of Physical Chemistry A</i>, 2014, pp. 7816–23,
    doi:<a href="https://doi.org/10.1021/jp506316w">10.1021/jp506316w</a>.'
  short: C. Wiebeler, S. Schumacher, The Journal of Physical Chemistry A (2014) 7816–7823.
date_created: 2020-02-10T11:54:03Z
date_updated: 2025-12-16T08:03:40Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1021/jp506316w
language:
- iso: eng
page: 7816-7823
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry A
publication_identifier:
  issn:
  - 1089-5639
  - 1520-5215
publication_status: published
status: public
title: 'Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic
  Ab Initio Molecular Dynamics for Normal- and Inverse-Type'
type: journal_article
user_id: '16199'
year: '2014'
...
---
_id: '13520'
abstract:
- lang: eng
  text: Atomistic simulations in the framework of the density functional theory have
    been used to model morphologic and vibrational properties of lithium niobate–lithium
    tantalate mixed crystals as a function of the [Nb]/[Ta] ratio. Structural parameters
    such as the crystal volume and the lattice parameters a and c vary roughly linearly
    from LiTaO3 to LiNbO3, showing only minor deviations from the Vegard behavior.
    Our ab initio calculations demonstrate that the TO1, TO2 and TO4 vibrational modes
    become harder with increasing Nb concentration. TO3 becomes softer with increasing
    Nb content, instead. Furthermore, the investigated zone center A1 -TO phonon modes
    are characterized by a pronounced stoichiometry dependence. Frequency shifts as
    large as 30 cm−1 are expected as the [Nb]/[Ta] ratio grows from 0 to 1. Therefore,
    spectroscopic techniques sensitive to the A1 modes (such as Raman spectroscopy),
    can be employed for a direct and non-destructive determination of the crystal
    composition.
author:
- first_name: Simone
  full_name: Sanna, Simone
  last_name: Sanna
- first_name: A.
  full_name: Riefer, A.
  last_name: Riefer
- first_name: Sergej
  full_name: Neufeld, Sergej
  id: '23261'
  last_name: Neufeld
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Gerhard
  full_name: Berth, Gerhard
  id: '53'
  last_name: Berth
- first_name: Michael
  full_name: Rüsing, Michael
  id: '22501'
  last_name: Rüsing
  orcid: 0000-0003-4682-4577
- first_name: A.
  full_name: Widhalm, A.
  last_name: Widhalm
- first_name: Artur
  full_name: Zrenner, Artur
  id: '606'
  last_name: Zrenner
  orcid: 0000-0002-5190-0944
citation:
  ama: Sanna S, Riefer A, Neufeld S, et al. Vibrational Fingerprints of LiNbO3-LiTaO3Mixed
    Crystals. <i>Ferroelectrics</i>. 2013;447(1):63-68. doi:<a href="https://doi.org/10.1080/00150193.2013.821893">10.1080/00150193.2013.821893</a>
  apa: Sanna, S., Riefer, A., Neufeld, S., Schmidt, W. G., Berth, G., Rüsing, M.,
    Widhalm, A., &#38; Zrenner, A. (2013). Vibrational Fingerprints of LiNbO3-LiTaO3Mixed
    Crystals. <i>Ferroelectrics</i>, <i>447</i>(1), 63–68. <a href="https://doi.org/10.1080/00150193.2013.821893">https://doi.org/10.1080/00150193.2013.821893</a>
  bibtex: '@article{Sanna_Riefer_Neufeld_Schmidt_Berth_Rüsing_Widhalm_Zrenner_2013,
    title={Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals}, volume={447},
    DOI={<a href="https://doi.org/10.1080/00150193.2013.821893">10.1080/00150193.2013.821893</a>},
    number={1}, journal={Ferroelectrics}, author={Sanna, Simone and Riefer, A. and
    Neufeld, Sergej and Schmidt, Wolf Gero and Berth, Gerhard and Rüsing, Michael
    and Widhalm, A. and Zrenner, Artur}, year={2013}, pages={63–68} }'
  chicago: 'Sanna, Simone, A. Riefer, Sergej Neufeld, Wolf Gero Schmidt, Gerhard Berth,
    Michael Rüsing, A. Widhalm, and Artur Zrenner. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed
    Crystals.” <i>Ferroelectrics</i> 447, no. 1 (2013): 63–68. <a href="https://doi.org/10.1080/00150193.2013.821893">https://doi.org/10.1080/00150193.2013.821893</a>.'
  ieee: 'S. Sanna <i>et al.</i>, “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals,”
    <i>Ferroelectrics</i>, vol. 447, no. 1, pp. 63–68, 2013, doi: <a href="https://doi.org/10.1080/00150193.2013.821893">10.1080/00150193.2013.821893</a>.'
  mla: Sanna, Simone, et al. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals.”
    <i>Ferroelectrics</i>, vol. 447, no. 1, 2013, pp. 63–68, doi:<a href="https://doi.org/10.1080/00150193.2013.821893">10.1080/00150193.2013.821893</a>.
  short: S. Sanna, A. Riefer, S. Neufeld, W.G. Schmidt, G. Berth, M. Rüsing, A. Widhalm,
    A. Zrenner, Ferroelectrics 447 (2013) 63–68.
date_created: 2019-09-30T13:50:40Z
date_updated: 2023-10-09T08:22:10Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
doi: 10.1080/00150193.2013.821893
intvolume: '       447'
issue: '1'
keyword:
- Ferroelectrics
- vibrational properties
- LiNbO3
- LiTaO3
- mixed crystals
language:
- iso: eng
page: 63-68
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Ferroelectrics
publication_identifier:
  issn:
  - 0015-0193
  - 1563-5112
publication_status: published
status: public
title: Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals
type: journal_article
user_id: '14931'
volume: 447
year: '2013'
...
---
_id: '13517'
author:
- first_name: Anton
  full_name: Jesser, Anton
  last_name: Jesser
- first_name: Martin
  full_name: Rohrmüller, Martin
  last_name: Rohrmüller
- 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: 'Jesser A, Rohrmüller M, Schmidt WG, Herres-Pawlis S. Geometrical and optical
    benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and
    many-body perturbation theory†. <i>Journal of Computational Chemistry</i>. 2013;35(1-2):1-17.
    doi:<a href="https://doi.org/10.1002/jcc.23449">10.1002/jcc.23449</a>'
  apa: 'Jesser, A., Rohrmüller, M., Schmidt, W. G., &#38; Herres-Pawlis, S. (2013).
    Geometrical and optical benchmarking of copper guanidine-quinoline complexes:
    Insights from TD-DFT and many-body perturbation theory†. <i>Journal of Computational
    Chemistry</i>, <i>35</i>(1–2), 1–17. <a href="https://doi.org/10.1002/jcc.23449">https://doi.org/10.1002/jcc.23449</a>'
  bibtex: '@article{Jesser_Rohrmüller_Schmidt_Herres-Pawlis_2013, title={Geometrical
    and optical benchmarking of copper guanidine-quinoline complexes: Insights from
    TD-DFT and many-body perturbation theory†}, volume={35}, DOI={<a href="https://doi.org/10.1002/jcc.23449">10.1002/jcc.23449</a>},
    number={1–2}, journal={Journal of Computational Chemistry}, author={Jesser, Anton
    and Rohrmüller, Martin and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}, year={2013},
    pages={1–17} }'
  chicago: 'Jesser, Anton, Martin Rohrmüller, Wolf Gero Schmidt, and Sonja Herres-Pawlis.
    “Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline Complexes:
    Insights from TD-DFT and Many-Body Perturbation Theory†.” <i>Journal of Computational
    Chemistry</i> 35, no. 1–2 (2013): 1–17. <a href="https://doi.org/10.1002/jcc.23449">https://doi.org/10.1002/jcc.23449</a>.'
  ieee: 'A. Jesser, M. Rohrmüller, W. G. Schmidt, and S. Herres-Pawlis, “Geometrical
    and optical benchmarking of copper guanidine-quinoline complexes: Insights from
    TD-DFT and many-body perturbation theory†,” <i>Journal of Computational Chemistry</i>,
    vol. 35, no. 1–2, pp. 1–17, 2013, doi: <a href="https://doi.org/10.1002/jcc.23449">10.1002/jcc.23449</a>.'
  mla: 'Jesser, Anton, et al. “Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline
    Complexes: Insights from TD-DFT and Many-Body Perturbation Theory†.” <i>Journal
    of Computational Chemistry</i>, vol. 35, no. 1–2, 2013, pp. 1–17, doi:<a href="https://doi.org/10.1002/jcc.23449">10.1002/jcc.23449</a>.'
  short: A. Jesser, M. Rohrmüller, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational
    Chemistry 35 (2013) 1–17.
date_created: 2019-09-30T13:44:05Z
date_updated: 2025-12-05T10:27:51Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '2'
- _id: '27'
doi: 10.1002/jcc.23449
intvolume: '        35'
issue: 1-2
language:
- iso: eng
page: 1-17
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: 'Geometrical and optical benchmarking of copper guanidine-quinoline complexes:
  Insights from TD-DFT and many-body perturbation theory†'
type: journal_article
user_id: '16199'
volume: 35
year: '2013'
...
---
_id: '13521'
author:
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: S.
  full_name: Rode, S.
  last_name: Rode
- first_name: R.
  full_name: Hölscher, R.
  last_name: Hölscher
- first_name: S.
  full_name: Klassen, S.
  last_name: Klassen
- first_name: C.
  full_name: Marutschke, C.
  last_name: Marutschke
- first_name: K.
  full_name: Kobayashi, K.
  last_name: Kobayashi
- first_name: H.
  full_name: Yamada, H.
  last_name: Yamada
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: A.
  full_name: Kühnle, A.
  last_name: Kühnle
citation:
  ama: Sanna S, Rode S, Hölscher R, et al. Charge compensation by long-period reconstruction
    in strongly polar lithium niobate surfaces. <i>Physical Review B</i>. 2013;88.
    doi:<a href="https://doi.org/10.1103/physrevb.88.115422">10.1103/physrevb.88.115422</a>
  apa: Sanna, S., Rode, S., Hölscher, R., Klassen, S., Marutschke, C., Kobayashi,
    K., Yamada, H., Schmidt, W. G., &#38; Kühnle, A. (2013). Charge compensation by
    long-period reconstruction in strongly polar lithium niobate surfaces. <i>Physical
    Review B</i>, <i>88</i>. <a href="https://doi.org/10.1103/physrevb.88.115422">https://doi.org/10.1103/physrevb.88.115422</a>
  bibtex: '@article{Sanna_Rode_Hölscher_Klassen_Marutschke_Kobayashi_Yamada_Schmidt_Kühnle_2013,
    title={Charge compensation by long-period reconstruction in strongly polar lithium
    niobate surfaces}, volume={88}, DOI={<a href="https://doi.org/10.1103/physrevb.88.115422">10.1103/physrevb.88.115422</a>},
    journal={Physical Review B}, author={Sanna, S. and Rode, S. and Hölscher, R. and
    Klassen, S. and Marutschke, C. and Kobayashi, K. and Yamada, H. and Schmidt, Wolf
    Gero and Kühnle, A.}, year={2013} }'
  chicago: Sanna, S., S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi,
    H. Yamada, Wolf Gero Schmidt, and A. Kühnle. “Charge Compensation by Long-Period
    Reconstruction in Strongly Polar Lithium Niobate Surfaces.” <i>Physical Review
    B</i> 88 (2013). <a href="https://doi.org/10.1103/physrevb.88.115422">https://doi.org/10.1103/physrevb.88.115422</a>.
  ieee: 'S. Sanna <i>et al.</i>, “Charge compensation by long-period reconstruction
    in strongly polar lithium niobate surfaces,” <i>Physical Review B</i>, vol. 88,
    2013, doi: <a href="https://doi.org/10.1103/physrevb.88.115422">10.1103/physrevb.88.115422</a>.'
  mla: Sanna, S., et al. “Charge Compensation by Long-Period Reconstruction in Strongly
    Polar Lithium Niobate Surfaces.” <i>Physical Review B</i>, vol. 88, 2013, doi:<a
    href="https://doi.org/10.1103/physrevb.88.115422">10.1103/physrevb.88.115422</a>.
  short: S. Sanna, S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi,
    H. Yamada, W.G. Schmidt, A. Kühnle, Physical Review B 88 (2013).
date_created: 2019-09-30T13:54:23Z
date_updated: 2025-12-05T10:30:36Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.88.115422
intvolume: '        88'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: Charge compensation by long-period reconstruction in strongly polar lithium
  niobate surfaces
type: journal_article
user_id: '16199'
volume: 88
year: '2013'
...
---
_id: '13522'
author:
- first_name: Hazem
  full_name: Aldahhak, Hazem
  last_name: Aldahhak
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: E.
  full_name: Rauls, E.
  last_name: Rauls
citation:
  ama: Aldahhak H, Schmidt WG, Rauls E. Adsorption of PTCDA on NaCl(100) and KCl(100).
    <i>Surface Science</i>. 2013;617:242-248. doi:<a href="https://doi.org/10.1016/j.susc.2013.08.003">10.1016/j.susc.2013.08.003</a>
  apa: Aldahhak, H., Schmidt, W. G., &#38; Rauls, E. (2013). Adsorption of PTCDA on
    NaCl(100) and KCl(100). <i>Surface Science</i>, <i>617</i>, 242–248. <a href="https://doi.org/10.1016/j.susc.2013.08.003">https://doi.org/10.1016/j.susc.2013.08.003</a>
  bibtex: '@article{Aldahhak_Schmidt_Rauls_2013, title={Adsorption of PTCDA on NaCl(100)
    and KCl(100)}, volume={617}, DOI={<a href="https://doi.org/10.1016/j.susc.2013.08.003">10.1016/j.susc.2013.08.003</a>},
    journal={Surface Science}, author={Aldahhak, Hazem and Schmidt, Wolf Gero and
    Rauls, E.}, year={2013}, pages={242–248} }'
  chicago: 'Aldahhak, Hazem, Wolf Gero Schmidt, and E. Rauls. “Adsorption of PTCDA
    on NaCl(100) and KCl(100).” <i>Surface Science</i> 617 (2013): 242–48. <a href="https://doi.org/10.1016/j.susc.2013.08.003">https://doi.org/10.1016/j.susc.2013.08.003</a>.'
  ieee: 'H. Aldahhak, W. G. Schmidt, and E. Rauls, “Adsorption of PTCDA on NaCl(100)
    and KCl(100),” <i>Surface Science</i>, vol. 617, pp. 242–248, 2013, doi: <a href="https://doi.org/10.1016/j.susc.2013.08.003">10.1016/j.susc.2013.08.003</a>.'
  mla: Aldahhak, Hazem, et al. “Adsorption of PTCDA on NaCl(100) and KCl(100).” <i>Surface
    Science</i>, vol. 617, 2013, pp. 242–48, doi:<a href="https://doi.org/10.1016/j.susc.2013.08.003">10.1016/j.susc.2013.08.003</a>.
  short: H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science 617 (2013) 242–248.
date_created: 2019-09-30T13:59:04Z
date_updated: 2025-12-05T10:30:08Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '27'
doi: 10.1016/j.susc.2013.08.003
intvolume: '       617'
language:
- iso: eng
page: 242-248
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Surface Science
publication_identifier:
  issn:
  - 0039-6028
publication_status: published
status: public
title: Adsorption of PTCDA on NaCl(100) and KCl(100)
type: journal_article
user_id: '16199'
volume: 617
year: '2013'
...
---
_id: '13519'
author:
- first_name: A.
  full_name: Riefer, A.
  last_name: Riefer
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Riefer A, Sanna S, Schmidt WG. LiNb1-xTaxO3Electronic Structure and Optical
    Response fromFirst-PrinciplesCalculations. <i>Ferroelectrics</i>. 2013;447:78-85.
    doi:<a href="https://doi.org/10.1080/00150193.2013.821904">10.1080/00150193.2013.821904</a>
  apa: Riefer, A., Sanna, S., &#38; Schmidt, W. G. (2013). LiNb1-xTaxO3Electronic
    Structure and Optical Response fromFirst-PrinciplesCalculations. <i>Ferroelectrics</i>,
    <i>447</i>, 78–85. <a href="https://doi.org/10.1080/00150193.2013.821904">https://doi.org/10.1080/00150193.2013.821904</a>
  bibtex: '@article{Riefer_Sanna_Schmidt_2013, title={LiNb1-xTaxO3Electronic Structure
    and Optical Response fromFirst-PrinciplesCalculations}, volume={447}, DOI={<a
    href="https://doi.org/10.1080/00150193.2013.821904">10.1080/00150193.2013.821904</a>},
    journal={Ferroelectrics}, author={Riefer, A. and Sanna, S. and Schmidt, Wolf Gero},
    year={2013}, pages={78–85} }'
  chicago: 'Riefer, A., S. Sanna, and Wolf Gero Schmidt. “LiNb1-XTaxO3Electronic Structure
    and Optical Response FromFirst-PrinciplesCalculations.” <i>Ferroelectrics</i>
    447 (2013): 78–85. <a href="https://doi.org/10.1080/00150193.2013.821904">https://doi.org/10.1080/00150193.2013.821904</a>.'
  ieee: 'A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure
    and Optical Response fromFirst-PrinciplesCalculations,” <i>Ferroelectrics</i>,
    vol. 447, pp. 78–85, 2013, doi: <a href="https://doi.org/10.1080/00150193.2013.821904">10.1080/00150193.2013.821904</a>.'
  mla: Riefer, A., et al. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.”
    <i>Ferroelectrics</i>, vol. 447, 2013, pp. 78–85, doi:<a href="https://doi.org/10.1080/00150193.2013.821904">10.1080/00150193.2013.821904</a>.
  short: A. Riefer, S. Sanna, W.G. Schmidt, Ferroelectrics 447 (2013) 78–85.
date_created: 2019-09-30T13:49:40Z
date_updated: 2025-12-05T10:30:58Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1080/00150193.2013.821904
intvolume: '       447'
language:
- iso: eng
page: 78-85
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Ferroelectrics
publication_identifier:
  issn:
  - 0015-0193
  - 1563-5112
publication_status: published
status: public
title: LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations
type: journal_article
user_id: '16199'
volume: 447
year: '2013'
...
---
_id: '13528'
author:
- first_name: B. M.
  full_name: George, B. M.
  last_name: George
- first_name: J.
  full_name: Behrends, J.
  last_name: Behrends
- first_name: A.
  full_name: Schnegg, A.
  last_name: Schnegg
- first_name: T. F.
  full_name: Schulze, T. F.
  last_name: Schulze
- first_name: M.
  full_name: Fehr, M.
  last_name: Fehr
- first_name: L.
  full_name: Korte, L.
  last_name: Korte
- first_name: B.
  full_name: Rech, B.
  last_name: Rech
- first_name: K.
  full_name: Lips, K.
  last_name: Lips
- first_name: M.
  full_name: Rohrmüller, M.
  last_name: Rohrmüller
- 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
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
citation:
  ama: George BM, Behrends J, Schnegg A, et al. Atomic Structure of Interface States
    in Silicon Heterojunction Solar Cells. <i>Physical Review Letters</i>. 2013;110(13).
    doi:<a href="https://doi.org/10.1103/physrevlett.110.136803">10.1103/physrevlett.110.136803</a>
  apa: George, B. M., Behrends, J., Schnegg, A., Schulze, T. F., Fehr, M., Korte,
    L., Rech, B., Lips, K., Rohrmüller, M., Rauls, E., Schmidt, W. G., &#38; Gerstmann,
    U. (2013). Atomic Structure of Interface States in Silicon Heterojunction Solar
    Cells. <i>Physical Review Letters</i>, <i>110</i>(13). <a href="https://doi.org/10.1103/physrevlett.110.136803">https://doi.org/10.1103/physrevlett.110.136803</a>
  bibtex: '@article{George_Behrends_Schnegg_Schulze_Fehr_Korte_Rech_Lips_Rohrmüller_Rauls_et
    al._2013, title={Atomic Structure of Interface States in Silicon Heterojunction
    Solar Cells}, volume={110}, DOI={<a href="https://doi.org/10.1103/physrevlett.110.136803">10.1103/physrevlett.110.136803</a>},
    number={13}, journal={Physical Review Letters}, author={George, B. M. and Behrends,
    J. and Schnegg, A. and Schulze, T. F. and Fehr, M. and Korte, L. and Rech, B.
    and Lips, K. and Rohrmüller, M. and Rauls, E. and et al.}, year={2013} }'
  chicago: George, B. M., J. Behrends, A. Schnegg, T. F. Schulze, M. Fehr, L. Korte,
    B. Rech, et al. “Atomic Structure of Interface States in Silicon Heterojunction
    Solar Cells.” <i>Physical Review Letters</i> 110, no. 13 (2013). <a href="https://doi.org/10.1103/physrevlett.110.136803">https://doi.org/10.1103/physrevlett.110.136803</a>.
  ieee: 'B. M. George <i>et al.</i>, “Atomic Structure of Interface States in Silicon
    Heterojunction Solar Cells,” <i>Physical Review Letters</i>, vol. 110, no. 13,
    2013, doi: <a href="https://doi.org/10.1103/physrevlett.110.136803">10.1103/physrevlett.110.136803</a>.'
  mla: George, B. M., et al. “Atomic Structure of Interface States in Silicon Heterojunction
    Solar Cells.” <i>Physical Review Letters</i>, vol. 110, no. 13, 2013, doi:<a href="https://doi.org/10.1103/physrevlett.110.136803">10.1103/physrevlett.110.136803</a>.
  short: B.M. George, J. Behrends, A. Schnegg, T.F. Schulze, M. Fehr, L. Korte, B.
    Rech, K. Lips, M. Rohrmüller, E. Rauls, W.G. Schmidt, U. Gerstmann, Physical Review
    Letters 110 (2013).
date_created: 2019-09-30T14:18:37Z
date_updated: 2025-12-05T10:49:37Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevlett.110.136803
intvolume: '       110'
issue: '13'
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: Atomic Structure of Interface States in Silicon Heterojunction Solar Cells
type: journal_article
user_id: '16199'
volume: 110
year: '2013'
...
---
_id: '13527'
author:
- first_name: M.
  full_name: Rohrmüller, M.
  last_name: Rohrmüller
- first_name: S.
  full_name: Herres-Pawlis, S.
  last_name: Herres-Pawlis
- first_name: M.
  full_name: Witte, M.
  last_name: Witte
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Rohrmüller M, Herres-Pawlis S, Witte M, Schmidt WG. Bis-μ-oxo and μ-η2:η2-peroxo
    dicopper complexes studied within (time-dependent) density-functional and many-body
    perturbation theory. <i>Journal of Computational Chemistry</i>. 2013;34:1035-1045.
    doi:<a href="https://doi.org/10.1002/jcc.23230">10.1002/jcc.23230</a>
  apa: Rohrmüller, M., Herres-Pawlis, S., Witte, M., &#38; Schmidt, W. G. (2013).
    Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent)
    density-functional and many-body perturbation theory. <i>Journal of Computational
    Chemistry</i>, <i>34</i>, 1035–1045. <a href="https://doi.org/10.1002/jcc.23230">https://doi.org/10.1002/jcc.23230</a>
  bibtex: '@article{Rohrmüller_Herres-Pawlis_Witte_Schmidt_2013, title={Bis-μ-oxo
    and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional
    and many-body perturbation theory}, volume={34}, DOI={<a href="https://doi.org/10.1002/jcc.23230">10.1002/jcc.23230</a>},
    journal={Journal of Computational Chemistry}, author={Rohrmüller, M. and Herres-Pawlis,
    S. and Witte, M. and Schmidt, Wolf Gero}, year={2013}, pages={1035–1045} }'
  chicago: 'Rohrmüller, M., S. Herres-Pawlis, M. Witte, and Wolf Gero Schmidt. “Bis-μ-Oxo
    and μ-Η2:Η2-Peroxo Dicopper Complexes Studied within (Time-Dependent) Density-Functional
    and Many-Body Perturbation Theory.” <i>Journal of Computational Chemistry</i>
    34 (2013): 1035–45. <a href="https://doi.org/10.1002/jcc.23230">https://doi.org/10.1002/jcc.23230</a>.'
  ieee: 'M. Rohrmüller, S. Herres-Pawlis, M. Witte, and W. G. Schmidt, “Bis-μ-oxo
    and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional
    and many-body perturbation theory,” <i>Journal of Computational Chemistry</i>,
    vol. 34, pp. 1035–1045, 2013, doi: <a href="https://doi.org/10.1002/jcc.23230">10.1002/jcc.23230</a>.'
  mla: Rohrmüller, M., et al. “Bis-μ-Oxo and μ-Η2:Η2-Peroxo Dicopper Complexes Studied
    within (Time-Dependent) Density-Functional and Many-Body Perturbation Theory.”
    <i>Journal of Computational Chemistry</i>, vol. 34, 2013, pp. 1035–45, doi:<a
    href="https://doi.org/10.1002/jcc.23230">10.1002/jcc.23230</a>.
  short: M. Rohrmüller, S. Herres-Pawlis, M. Witte, W.G. Schmidt, Journal of Computational
    Chemistry 34 (2013) 1035–1045.
date_created: 2019-09-30T14:17:17Z
date_updated: 2025-12-05T10:50:08Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '2'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.23230
intvolume: '        34'
language:
- iso: eng
page: 1035-1045
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: Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent)
  density-functional and many-body perturbation theory
type: journal_article
user_id: '16199'
volume: 34
year: '2013'
...
---
_id: '13525'
abstract:
- lang: eng
  text: The frequency-dependent dielectric function and the second-order polarizability
    tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations
    are based on the electronic structure obtained from density-functional theory.
    The subsequent application of the GW approximation to account for quasiparticle
    effects and the solution of the Bethe-Salpeter equation for the stoichiometric
    material yield a dielectric function that slightly overestimates the absorption
    onset and the oscillator strength in comparison with experimental measurements.
    Calculations at the level of the independent-particle approximation indicate that
    these deficiencies are, at least, partially related to the neglect of intrinsic
    defects typical for the congruent material. The second-order polarizability calculated
    within the independent-particle approximation predicts strong nonlinear coefficients
    for photon energies above 1.5 eV. The comparison with measured data suggests that
    the inclusion of self-energy effects in the nonlinear optical response leads to
    a better agreement with experiments. The intrinsic defects of congruent samples
    reduce the optical nonlinearities, in particular, for the 21 and 31 tensor components,
    further improving the agreement between experiments and theory.
article_number: '195208'
article_type: original
author:
- first_name: Arthur
  full_name: Riefer, Arthur
  last_name: Riefer
- first_name: Simone
  full_name: Sanna, Simone
  last_name: Sanna
- first_name: Arno
  full_name: Schindlmayr, Arno
  id: '458'
  last_name: Schindlmayr
  orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Riefer A, Sanna S, Schindlmayr A, Schmidt WG. Optical response of stoichiometric
    and congruent lithium niobate from first-principles calculations. <i>Physical
    Review B</i>. 2013;87(19). doi:<a href="https://doi.org/10.1103/PhysRevB.87.195208">10.1103/PhysRevB.87.195208</a>
  apa: Riefer, A., Sanna, S., Schindlmayr, A., &#38; Schmidt, W. G. (2013). Optical
    response of stoichiometric and congruent lithium niobate from first-principles
    calculations. <i>Physical Review B</i>, <i>87</i>(19), Article 195208. <a href="https://doi.org/10.1103/PhysRevB.87.195208">https://doi.org/10.1103/PhysRevB.87.195208</a>
  bibtex: '@article{Riefer_Sanna_Schindlmayr_Schmidt_2013, title={Optical response
    of stoichiometric and congruent lithium niobate from first-principles calculations},
    volume={87}, DOI={<a href="https://doi.org/10.1103/PhysRevB.87.195208">10.1103/PhysRevB.87.195208</a>},
    number={19195208}, journal={Physical Review B}, publisher={American Physical Society},
    author={Riefer, Arthur and Sanna, Simone and Schindlmayr, Arno and Schmidt, Wolf
    Gero}, year={2013} }'
  chicago: Riefer, Arthur, Simone Sanna, Arno Schindlmayr, and Wolf Gero Schmidt.
    “Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles
    Calculations.” <i>Physical Review B</i> 87, no. 19 (2013). <a href="https://doi.org/10.1103/PhysRevB.87.195208">https://doi.org/10.1103/PhysRevB.87.195208</a>.
  ieee: 'A. Riefer, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Optical response
    of stoichiometric and congruent lithium niobate from first-principles calculations,”
    <i>Physical Review B</i>, vol. 87, no. 19, Art. no. 195208, 2013, doi: <a href="https://doi.org/10.1103/PhysRevB.87.195208">10.1103/PhysRevB.87.195208</a>.'
  mla: Riefer, Arthur, et al. “Optical Response of Stoichiometric and Congruent Lithium
    Niobate from First-Principles Calculations.” <i>Physical Review B</i>, vol. 87,
    no. 19, 195208, American Physical Society, 2013, doi:<a href="https://doi.org/10.1103/PhysRevB.87.195208">10.1103/PhysRevB.87.195208</a>.
  short: A. Riefer, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physical Review B 87 (2013).
date_created: 2019-09-30T14:11:18Z
date_updated: 2025-12-05T10:51:45Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '15'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/PhysRevB.87.195208
external_id:
  isi:
  - '000319391000002'
file:
- access_level: open_access
  content_type: application/pdf
  creator: schindlm
  date_created: 2020-08-27T22:06:46Z
  date_updated: 2020-08-30T14:53:40Z
  description: © 2013 American Physical Society
  file_id: '18478'
  file_name: PhysRevB.87.195208.pdf
  file_size: 791961
  relation: main_file
  title: Optical response of stoichiometric and congruent lithium niobate from first-principles
    calculations
file_date_updated: 2020-08-30T14:53:40Z
has_accepted_license: '1'
intvolume: '        87'
isi: '1'
issue: '19'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
  eissn:
  - 1550-235X
  issn:
  - 1098-0121
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Optical response of stoichiometric and congruent lithium niobate from first-principles
  calculations
type: journal_article
user_id: '16199'
volume: 87
year: '2013'
...