---
_id: '13538'
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. Polarization-dependent methanol adsorption on
    lithium niobate Z-cut surfaces. <i>Physical Review B</i>. 2012;86(12). doi:<a
    href="https://doi.org/10.1103/physrevb.86.125410">10.1103/physrevb.86.125410</a>
  apa: Riefer, A., Sanna, S., &#38; Schmidt, W. G. (2012). Polarization-dependent
    methanol adsorption on lithium niobate Z-cut surfaces. <i>Physical Review B</i>,
    <i>86</i>(12). <a href="https://doi.org/10.1103/physrevb.86.125410">https://doi.org/10.1103/physrevb.86.125410</a>
  bibtex: '@article{Riefer_Sanna_Schmidt_2012, title={Polarization-dependent methanol
    adsorption on lithium niobate Z-cut surfaces}, volume={86}, DOI={<a href="https://doi.org/10.1103/physrevb.86.125410">10.1103/physrevb.86.125410</a>},
    number={12}, journal={Physical Review B}, author={Riefer, A. and Sanna, S. and
    Schmidt, Wolf Gero}, year={2012} }'
  chicago: Riefer, A., S. Sanna, and Wolf Gero Schmidt. “Polarization-Dependent Methanol
    Adsorption on Lithium Niobate Z-Cut Surfaces.” <i>Physical Review B</i> 86, no.
    12 (2012). <a href="https://doi.org/10.1103/physrevb.86.125410">https://doi.org/10.1103/physrevb.86.125410</a>.
  ieee: 'A. Riefer, S. Sanna, and W. G. Schmidt, “Polarization-dependent methanol
    adsorption on lithium niobate Z-cut surfaces,” <i>Physical Review B</i>, vol.
    86, no. 12, 2012, doi: <a href="https://doi.org/10.1103/physrevb.86.125410">10.1103/physrevb.86.125410</a>.'
  mla: Riefer, A., et al. “Polarization-Dependent Methanol Adsorption on Lithium Niobate
    Z-Cut Surfaces.” <i>Physical Review B</i>, vol. 86, no. 12, 2012, doi:<a href="https://doi.org/10.1103/physrevb.86.125410">10.1103/physrevb.86.125410</a>.
  short: A. Riefer, S. Sanna, W.G. Schmidt, Physical Review B 86 (2012).
date_created: 2019-09-30T14:40:30Z
date_updated: 2025-12-05T10:47:16Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.86.125410
intvolume: '        86'
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:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces
type: journal_article
user_id: '16199'
volume: 86
year: '2012'
...
---
_id: '13820'
author:
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: S.
  full_name: Wippermann, S.
  last_name: Wippermann
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: M.
  full_name: Babilon, M.
  last_name: Babilon
- first_name: N. J.
  full_name: Vollmers, N. J.
  last_name: Vollmers
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
citation:
  ama: 'Schmidt WG, Wippermann S, Sanna S, Babilon M, Vollmers NJ, Gerstmann U. In-Si(111)(4 × 1)/(8 × 2)
    nanowires: Electron transport, entropy, and metal-insulator transition. <i>physica
    status solidi (b)</i>. 2012;249(2):343-359. doi:<a href="https://doi.org/10.1002/pssb.201100457">10.1002/pssb.201100457</a>'
  apa: 'Schmidt, W. G., Wippermann, S., Sanna, S., Babilon, M., Vollmers, N. J., &#38;
    Gerstmann, U. (2012). In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport,
    entropy, and metal-insulator transition. <i>Physica Status Solidi (b)</i>, <i>249</i>(2),
    343–359. <a href="https://doi.org/10.1002/pssb.201100457">https://doi.org/10.1002/pssb.201100457</a>'
  bibtex: '@article{Schmidt_Wippermann_Sanna_Babilon_Vollmers_Gerstmann_2012, title={In-Si(111)(4 × 1)/(8 × 2)
    nanowires: Electron transport, entropy, and metal-insulator transition}, volume={249},
    DOI={<a href="https://doi.org/10.1002/pssb.201100457">10.1002/pssb.201100457</a>},
    number={2}, journal={physica status solidi (b)}, author={Schmidt, Wolf Gero and
    Wippermann, S. and Sanna, S. and Babilon, M. and Vollmers, N. J. and Gerstmann,
    Uwe}, year={2012}, pages={343–359} }'
  chicago: 'Schmidt, Wolf Gero, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers,
    and Uwe Gerstmann. “In-Si(111)(4 × 1)/(8 × 2) Nanowires: Electron Transport, Entropy,
    and Metal-Insulator Transition.” <i>Physica Status Solidi (b)</i> 249, no. 2 (2012):
    343–59. <a href="https://doi.org/10.1002/pssb.201100457">https://doi.org/10.1002/pssb.201100457</a>.'
  ieee: 'W. G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and U.
    Gerstmann, “In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy,
    and metal-insulator transition,” <i>physica status solidi (b)</i>, vol. 249, no.
    2, pp. 343–359, 2012, doi: <a href="https://doi.org/10.1002/pssb.201100457">10.1002/pssb.201100457</a>.'
  mla: 'Schmidt, Wolf Gero, et al. “In-Si(111)(4 × 1)/(8 × 2) Nanowires: Electron
    Transport, Entropy, and Metal-Insulator Transition.” <i>Physica Status Solidi
    (b)</i>, vol. 249, no. 2, 2012, pp. 343–59, doi:<a href="https://doi.org/10.1002/pssb.201100457">10.1002/pssb.201100457</a>.'
  short: W.G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N.J. Vollmers, U. Gerstmann,
    Physica Status Solidi (b) 249 (2012) 343–359.
date_created: 2019-10-15T06:56:58Z
date_updated: 2025-12-16T07:52:26Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '790'
- _id: '230'
- _id: '27'
doi: 10.1002/pssb.201100457
funded_apc: '1'
intvolume: '       249'
issue: '2'
language:
- iso: eng
page: 343-359
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: physica status solidi (b)
publication_identifier:
  issn:
  - 0370-1972
publication_status: published
status: public
title: 'In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator
  transition'
type: journal_article
user_id: '16199'
volume: 249
year: '2012'
...
---
_id: '4136'
abstract:
- lang: eng
  text: "Results of atomistic simulations aimed at understanding precipitation of
    the highly attractive wide band gap\r\nsemiconductor material silicon carbide
    in silicon are presented. The study involves a systematic investigation of\r\nintrinsic
    and carbon-related defects as well as defect combinations and defect migration
    by both, quantummechanical\r\nfirst-principles as well as empirical potential
    methods. Comparing formation and activation energies,\r\nground-state structures
    of defects and defect combinations as well as energetically favorable agglomeration
    of\r\ndefects are predicted. Moreover, accurate ab initio calculations unveil
    limitations of the analytical method based\r\non a Tersoff-like bond order potential.
    A work-around is proposed in order to subsequently apply the highly efficient
    technique on large structures not accessible by first-principles methods. The
    outcome of both types of simulation provides a basic microscopic understanding
    of defect formation and structural evolution particularly at non-equilibrium conditions
    strongly deviated from the ground state as commonly found in SiC growth processes.
    A possible precipitation mechanism, which conforms well to experimental findings
    and clarifies contradictory views present in the literature is outlined."
article_type: original
author:
- first_name: F.
  full_name: Zirkelbach, F.
  last_name: Zirkelbach
- first_name: B.
  full_name: Stritzker, B.
  last_name: Stritzker
- first_name: K.
  full_name: Nordlund, K.
  last_name: Nordlund
- 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
- first_name: Jörg K. N.
  full_name: Lindner, Jörg K. N.
  id: '20797'
  last_name: Lindner
citation:
  ama: Zirkelbach F, Stritzker B, Nordlund K, Schmidt WG, Rauls E, Lindner JKN. First-principles
    and empirical potential simulation study of intrinsic and carbon-related defects
    in silicon. <i>physica status solidi (c)</i>. 2012;9(10-11):1968-1973. doi:<a
    href="https://doi.org/10.1002/pssc.201200198">10.1002/pssc.201200198</a>
  apa: Zirkelbach, F., Stritzker, B., Nordlund, K., Schmidt, W. G., Rauls, E., &#38;
    Lindner, J. K. N. (2012). First-principles and empirical potential simulation
    study of intrinsic and carbon-related defects in silicon. <i>Physica Status Solidi
    (c)</i>, <i>9</i>(10–11), 1968–1973. <a href="https://doi.org/10.1002/pssc.201200198">https://doi.org/10.1002/pssc.201200198</a>
  bibtex: '@article{Zirkelbach_Stritzker_Nordlund_Schmidt_Rauls_Lindner_2012, title={First-principles
    and empirical potential simulation study of intrinsic and carbon-related defects
    in silicon}, volume={9}, DOI={<a href="https://doi.org/10.1002/pssc.201200198">10.1002/pssc.201200198</a>},
    number={10–11}, journal={physica status solidi (c)}, publisher={Wiley}, author={Zirkelbach,
    F. and Stritzker, B. and Nordlund, K. and Schmidt, Wolf Gero and Rauls, E. and
    Lindner, Jörg K. N.}, year={2012}, pages={1968–1973} }'
  chicago: 'Zirkelbach, F., B. Stritzker, K. Nordlund, Wolf Gero Schmidt, E. Rauls,
    and Jörg K. N. Lindner. “First-Principles and Empirical Potential Simulation Study
    of Intrinsic and Carbon-Related Defects in Silicon.” <i>Physica Status Solidi
    (c)</i> 9, no. 10–11 (2012): 1968–73. <a href="https://doi.org/10.1002/pssc.201200198">https://doi.org/10.1002/pssc.201200198</a>.'
  ieee: 'F. Zirkelbach, B. Stritzker, K. Nordlund, W. G. Schmidt, E. Rauls, and J.
    K. N. Lindner, “First-principles and empirical potential simulation study of intrinsic
    and carbon-related defects in silicon,” <i>physica status solidi (c)</i>, vol.
    9, no. 10–11, pp. 1968–1973, 2012, doi: <a href="https://doi.org/10.1002/pssc.201200198">10.1002/pssc.201200198</a>.'
  mla: Zirkelbach, F., et al. “First-Principles and Empirical Potential Simulation
    Study of Intrinsic and Carbon-Related Defects in Silicon.” <i>Physica Status Solidi
    (c)</i>, vol. 9, no. 10–11, Wiley, 2012, pp. 1968–73, doi:<a href="https://doi.org/10.1002/pssc.201200198">10.1002/pssc.201200198</a>.
  short: F. Zirkelbach, B. Stritzker, K. Nordlund, W.G. Schmidt, E. Rauls, J.K.N.
    Lindner, Physica Status Solidi (c) 9 (2012) 1968–1973.
date_created: 2018-08-27T12:19:26Z
date_updated: 2025-12-16T11:28:58Z
ddc:
- '530'
department:
- _id: '15'
- _id: '286'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
doi: 10.1002/pssc.201200198
file:
- access_level: closed
  content_type: application/pdf
  creator: hclaudia
  date_created: 2018-08-27T12:19:56Z
  date_updated: 2018-08-27T12:19:56Z
  file_id: '4137'
  file_name: First-principles and empirical potential simulation study of intrinsic
    and carbon-related defects in silicon.pdf
  file_size: 283206
  relation: main_file
  success: 1
file_date_updated: 2018-08-27T12:19:56Z
has_accepted_license: '1'
intvolume: '         9'
issue: 10-11
language:
- iso: eng
page: 1968-1973
publication: physica status solidi (c)
publication_identifier:
  issn:
  - 1862-6351
publication_status: published
publisher: Wiley
status: public
title: First-principles and empirical potential simulation study of intrinsic and
  carbon-related defects in silicon
type: journal_article
user_id: '16199'
volume: 9
year: '2012'
...
---
_id: '13565'
author:
- first_name: Stefan
  full_name: Müllegger, Stefan
  last_name: Müllegger
- first_name: Wolfgang
  full_name: Schöfberger, Wolfgang
  last_name: Schöfberger
- first_name: Mohammad
  full_name: Rashidi, Mohammad
  last_name: Rashidi
- first_name: Thomas
  full_name: Lengauer, Thomas
  last_name: Lengauer
- first_name: Florian
  full_name: Klappenberger, Florian
  last_name: Klappenberger
- first_name: Katharina
  full_name: Diller, Katharina
  last_name: Diller
- first_name: Kamuran
  full_name: Kara, Kamuran
  last_name: Kara
- first_name: Johannes V.
  full_name: Barth, Johannes V.
  last_name: Barth
- first_name: Eva
  full_name: Rauls, Eva
  last_name: Rauls
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Reinhold
  full_name: Koch, Reinhold
  last_name: Koch
citation:
  ama: Müllegger S, Schöfberger W, Rashidi M, et al. Preserving Charge and Oxidation
    State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System. <i>ACS
    Nano</i>. 2011;5(8):6480-6486. doi:<a href="https://doi.org/10.1021/nn201708c">10.1021/nn201708c</a>
  apa: Müllegger, S., Schöfberger, W., Rashidi, M., Lengauer, T., Klappenberger, F.,
    Diller, K., Kara, K., Barth, J. V., Rauls, E., Schmidt, W. G., &#38; Koch, R.
    (2011). Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized
    Nanocrystal Model System. <i>ACS Nano</i>, <i>5</i>(8), 6480–6486. <a href="https://doi.org/10.1021/nn201708c">https://doi.org/10.1021/nn201708c</a>
  bibtex: '@article{Müllegger_Schöfberger_Rashidi_Lengauer_Klappenberger_Diller_Kara_Barth_Rauls_Schmidt_et
    al._2011, title={Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized
    Nanocrystal Model System}, volume={5}, DOI={<a href="https://doi.org/10.1021/nn201708c">10.1021/nn201708c</a>},
    number={8}, journal={ACS Nano}, author={Müllegger, Stefan and Schöfberger, Wolfgang
    and Rashidi, Mohammad and Lengauer, Thomas and Klappenberger, Florian and Diller,
    Katharina and Kara, Kamuran and Barth, Johannes V. and Rauls, Eva and Schmidt,
    Wolf Gero and et al.}, year={2011}, pages={6480–6486} }'
  chicago: 'Müllegger, Stefan, Wolfgang Schöfberger, Mohammad Rashidi, Thomas Lengauer,
    Florian Klappenberger, Katharina Diller, Kamuran Kara, et al. “Preserving Charge
    and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model
    System.” <i>ACS Nano</i> 5, no. 8 (2011): 6480–86. <a href="https://doi.org/10.1021/nn201708c">https://doi.org/10.1021/nn201708c</a>.'
  ieee: 'S. Müllegger <i>et al.</i>, “Preserving Charge and Oxidation State of Au(III)
    Ions in an Agent-Functionalized Nanocrystal Model System,” <i>ACS Nano</i>, vol.
    5, no. 8, pp. 6480–6486, 2011, doi: <a href="https://doi.org/10.1021/nn201708c">10.1021/nn201708c</a>.'
  mla: Müllegger, Stefan, et al. “Preserving Charge and Oxidation State of Au(III)
    Ions in an Agent-Functionalized Nanocrystal Model System.” <i>ACS Nano</i>, vol.
    5, no. 8, 2011, pp. 6480–86, doi:<a href="https://doi.org/10.1021/nn201708c">10.1021/nn201708c</a>.
  short: S. Müllegger, W. Schöfberger, M. Rashidi, T. Lengauer, F. Klappenberger,
    K. Diller, K. Kara, J.V. Barth, E. Rauls, W.G. Schmidt, R. Koch, ACS Nano 5 (2011)
    6480–6486.
date_created: 2019-10-01T09:05:54Z
date_updated: 2025-12-05T10:42:34Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1021/nn201708c
intvolume: '         5'
issue: '8'
language:
- iso: eng
page: 6480-6486
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: ACS Nano
publication_identifier:
  issn:
  - 1936-0851
  - 1936-086X
publication_status: published
status: public
title: Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized
  Nanocrystal Model System
type: journal_article
user_id: '16199'
volume: 5
year: '2011'
...
---
_id: '13566'
author:
- first_name: Felix
  full_name: Hoehne, Felix
  last_name: Hoehne
- first_name: Jinming
  full_name: Lu, Jinming
  last_name: Lu
- first_name: Andre R.
  full_name: Stegner, Andre R.
  last_name: Stegner
- first_name: Martin
  full_name: Stutzmann, Martin
  last_name: Stutzmann
- first_name: Martin S.
  full_name: Brandt, Martin S.
  last_name: Brandt
- 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: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
citation:
  ama: 'Hoehne F, Lu J, Stegner AR, et al. Electrically Detected Electron-Spin-Echo
    Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface
    Structures. <i>Physical Review Letters</i>. 2011;106(19). doi:<a href="https://doi.org/10.1103/physrevlett.106.196101">10.1103/physrevlett.106.196101</a>'
  apa: 'Hoehne, F., Lu, J., Stegner, A. R., Stutzmann, M., Brandt, M. S., Rohrmüller,
    M., Schmidt, W. G., &#38; Gerstmann, U. (2011). Electrically Detected Electron-Spin-Echo
    Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface
    Structures. <i>Physical Review Letters</i>, <i>106</i>(19). <a href="https://doi.org/10.1103/physrevlett.106.196101">https://doi.org/10.1103/physrevlett.106.196101</a>'
  bibtex: '@article{Hoehne_Lu_Stegner_Stutzmann_Brandt_Rohrmüller_Schmidt_Gerstmann_2011,
    title={Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly
    Sensitive Technique for Resolving Complex Interface Structures}, volume={106},
    DOI={<a href="https://doi.org/10.1103/physrevlett.106.196101">10.1103/physrevlett.106.196101</a>},
    number={19}, journal={Physical Review Letters}, author={Hoehne, Felix and Lu,
    Jinming and Stegner, Andre R. and Stutzmann, Martin and Brandt, Martin S. and
    Rohrmüller, Martin and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2011} }'
  chicago: 'Hoehne, Felix, Jinming Lu, Andre R. Stegner, Martin Stutzmann, Martin
    S. Brandt, Martin Rohrmüller, Wolf Gero Schmidt, and Uwe Gerstmann. “Electrically
    Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique
    for Resolving Complex Interface Structures.” <i>Physical Review Letters</i> 106,
    no. 19 (2011). <a href="https://doi.org/10.1103/physrevlett.106.196101">https://doi.org/10.1103/physrevlett.106.196101</a>.'
  ieee: 'F. Hoehne <i>et al.</i>, “Electrically Detected Electron-Spin-Echo Envelope
    Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures,”
    <i>Physical Review Letters</i>, vol. 106, no. 19, 2011, doi: <a href="https://doi.org/10.1103/physrevlett.106.196101">10.1103/physrevlett.106.196101</a>.'
  mla: 'Hoehne, Felix, et al. “Electrically Detected Electron-Spin-Echo Envelope Modulation:
    A Highly Sensitive Technique for Resolving Complex Interface Structures.” <i>Physical
    Review Letters</i>, vol. 106, no. 19, 2011, doi:<a href="https://doi.org/10.1103/physrevlett.106.196101">10.1103/physrevlett.106.196101</a>.'
  short: F. Hoehne, J. Lu, A.R. Stegner, M. Stutzmann, M.S. Brandt, M. Rohrmüller,
    W.G. Schmidt, U. Gerstmann, Physical Review Letters 106 (2011).
date_created: 2019-10-01T09:07:32Z
date_updated: 2025-12-05T10:42:11Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '230'
doi: 10.1103/physrevlett.106.196101
intvolume: '       106'
issue: '19'
language:
- iso: eng
publication: Physical Review Letters
publication_identifier:
  issn:
  - 0031-9007
  - 1079-7114
publication_status: published
status: public
title: 'Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive
  Technique for Resolving Complex Interface Structures'
type: journal_article
user_id: '16199'
volume: 106
year: '2011'
...
---
_id: '13568'
author:
- first_name: C.
  full_name: Mietze, C.
  last_name: Mietze
- first_name: M.
  full_name: Landmann, M.
  last_name: Landmann
- first_name: E.
  full_name: Rauls, E.
  last_name: Rauls
- first_name: H.
  full_name: Machhadani, H.
  last_name: Machhadani
- first_name: S.
  full_name: Sakr, S.
  last_name: Sakr
- first_name: M.
  full_name: Tchernycheva, M.
  last_name: Tchernycheva
- first_name: F. H.
  full_name: Julien, F. H.
  last_name: Julien
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: K.
  full_name: Lischka, K.
  last_name: Lischka
- first_name: Donat Josef
  full_name: As, Donat Josef
  id: '14'
  last_name: As
  orcid: 0000-0003-1121-3565
citation:
  ama: Mietze C, Landmann M, Rauls E, et al. Band offsets in cubic GaN/AlN superlattices.
    <i>Physical Review B</i>. 2011;83(19). doi:<a href="https://doi.org/10.1103/physrevb.83.195301">10.1103/physrevb.83.195301</a>
  apa: Mietze, C., Landmann, M., Rauls, E., Machhadani, H., Sakr, S., Tchernycheva,
    M., Julien, F. H., Schmidt, W. G., Lischka, K., &#38; As, D. J. (2011). Band offsets
    in cubic GaN/AlN superlattices. <i>Physical Review B</i>, <i>83</i>(19). <a href="https://doi.org/10.1103/physrevb.83.195301">https://doi.org/10.1103/physrevb.83.195301</a>
  bibtex: '@article{Mietze_Landmann_Rauls_Machhadani_Sakr_Tchernycheva_Julien_Schmidt_Lischka_As_2011,
    title={Band offsets in cubic GaN/AlN superlattices}, volume={83}, DOI={<a href="https://doi.org/10.1103/physrevb.83.195301">10.1103/physrevb.83.195301</a>},
    number={19}, journal={Physical Review B}, author={Mietze, C. and Landmann, M.
    and Rauls, E. and Machhadani, H. and Sakr, S. and Tchernycheva, M. and Julien,
    F. H. and Schmidt, Wolf Gero and Lischka, K. and As, Donat Josef}, year={2011}
    }'
  chicago: Mietze, C., M. Landmann, E. Rauls, H. Machhadani, S. Sakr, M. Tchernycheva,
    F. H. Julien, Wolf Gero Schmidt, K. Lischka, and Donat Josef As. “Band Offsets
    in Cubic GaN/AlN Superlattices.” <i>Physical Review B</i> 83, no. 19 (2011). <a
    href="https://doi.org/10.1103/physrevb.83.195301">https://doi.org/10.1103/physrevb.83.195301</a>.
  ieee: 'C. Mietze <i>et al.</i>, “Band offsets in cubic GaN/AlN superlattices,” <i>Physical
    Review B</i>, vol. 83, no. 19, 2011, doi: <a href="https://doi.org/10.1103/physrevb.83.195301">10.1103/physrevb.83.195301</a>.'
  mla: Mietze, C., et al. “Band Offsets in Cubic GaN/AlN Superlattices.” <i>Physical
    Review B</i>, vol. 83, no. 19, 2011, doi:<a href="https://doi.org/10.1103/physrevb.83.195301">10.1103/physrevb.83.195301</a>.
  short: C. Mietze, M. Landmann, E. Rauls, H. Machhadani, S. Sakr, M. Tchernycheva,
    F.H. Julien, W.G. Schmidt, K. Lischka, D.J. As, Physical Review B 83 (2011).
date_created: 2019-10-01T09:11:23Z
date_updated: 2025-12-05T10:41:18Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '284'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.83.195301
intvolume: '        83'
issue: '19'
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: Band offsets in cubic GaN/AlN superlattices
type: journal_article
user_id: '16199'
volume: 83
year: '2011'
...
---
_id: '13570'
author:
- first_name: S.
  full_name: Müllegger, S.
  last_name: Müllegger
- first_name: M.
  full_name: Rashidi, M.
  last_name: Rashidi
- first_name: T.
  full_name: Lengauer, T.
  last_name: Lengauer
- 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: G.
  full_name: Knör, G.
  last_name: Knör
- first_name: W.
  full_name: Schöfberger, W.
  last_name: Schöfberger
- first_name: R.
  full_name: Koch, R.
  last_name: Koch
citation:
  ama: Müllegger S, Rashidi M, Lengauer T, et al. Asymmetric saddling of single porphyrin
    molecules on Au(111). <i>Physical Review B</i>. 2011;83(16). doi:<a href="https://doi.org/10.1103/physrevb.83.165416">10.1103/physrevb.83.165416</a>
  apa: Müllegger, S., Rashidi, M., Lengauer, T., Rauls, E., Schmidt, W. G., Knör,
    G., Schöfberger, W., &#38; Koch, R. (2011). Asymmetric saddling of single porphyrin
    molecules on Au(111). <i>Physical Review B</i>, <i>83</i>(16). <a href="https://doi.org/10.1103/physrevb.83.165416">https://doi.org/10.1103/physrevb.83.165416</a>
  bibtex: '@article{Müllegger_Rashidi_Lengauer_Rauls_Schmidt_Knör_Schöfberger_Koch_2011,
    title={Asymmetric saddling of single porphyrin molecules on Au(111)}, volume={83},
    DOI={<a href="https://doi.org/10.1103/physrevb.83.165416">10.1103/physrevb.83.165416</a>},
    number={16}, journal={Physical Review B}, author={Müllegger, S. and Rashidi, M.
    and Lengauer, T. and Rauls, E. and Schmidt, Wolf Gero and Knör, G. and Schöfberger,
    W. and Koch, R.}, year={2011} }'
  chicago: Müllegger, S., M. Rashidi, T. Lengauer, E. Rauls, Wolf Gero Schmidt, G.
    Knör, W. Schöfberger, and R. Koch. “Asymmetric Saddling of Single Porphyrin Molecules
    on Au(111).” <i>Physical Review B</i> 83, no. 16 (2011). <a href="https://doi.org/10.1103/physrevb.83.165416">https://doi.org/10.1103/physrevb.83.165416</a>.
  ieee: 'S. Müllegger <i>et al.</i>, “Asymmetric saddling of single porphyrin molecules
    on Au(111),” <i>Physical Review B</i>, vol. 83, no. 16, 2011, doi: <a href="https://doi.org/10.1103/physrevb.83.165416">10.1103/physrevb.83.165416</a>.'
  mla: Müllegger, S., et al. “Asymmetric Saddling of Single Porphyrin Molecules on
    Au(111).” <i>Physical Review B</i>, vol. 83, no. 16, 2011, doi:<a href="https://doi.org/10.1103/physrevb.83.165416">10.1103/physrevb.83.165416</a>.
  short: S. Müllegger, M. Rashidi, T. Lengauer, E. Rauls, W.G. Schmidt, G. Knör, W.
    Schöfberger, R. Koch, Physical Review B 83 (2011).
date_created: 2019-10-01T09:15:39Z
date_updated: 2025-12-05T10:40:33Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.83.165416
intvolume: '        83'
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: Asymmetric saddling of single porphyrin molecules on Au(111)
type: journal_article
user_id: '16199'
volume: 83
year: '2011'
...
---
_id: '13567'
author:
- first_name: A.
  full_name: Konopka, A.
  last_name: Konopka
- first_name: S.
  full_name: Greulich-Weber, S.
  last_name: Greulich-Weber
- first_name: V.
  full_name: Dierolf, V.
  last_name: Dierolf
- first_name: H.X.
  full_name: Jiang, H.X.
  last_name: Jiang
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
- first_name: E.
  full_name: Rauls, E.
  last_name: Rauls
- 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: Konopka A, Greulich-Weber S, Dierolf V, et al. Microscopic structure and energy
    transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors.
    <i>Optical Materials</i>. 2011;33:1041-1044. doi:<a href="https://doi.org/10.1016/j.optmat.2010.12.005">10.1016/j.optmat.2010.12.005</a>
  apa: Konopka, A., Greulich-Weber, S., Dierolf, V., Jiang, H. X., Gerstmann, U.,
    Rauls, E., Sanna, S., &#38; Schmidt, W. G. (2011). Microscopic structure and energy
    transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors.
    <i>Optical Materials</i>, <i>33</i>, 1041–1044. <a href="https://doi.org/10.1016/j.optmat.2010.12.005">https://doi.org/10.1016/j.optmat.2010.12.005</a>
  bibtex: '@article{Konopka_Greulich-Weber_Dierolf_Jiang_Gerstmann_Rauls_Sanna_Schmidt_2011,
    title={Microscopic structure and energy transfer of vacancy-related defect pairs
    with Erbium in wide-gap semiconductors}, volume={33}, DOI={<a href="https://doi.org/10.1016/j.optmat.2010.12.005">10.1016/j.optmat.2010.12.005</a>},
    journal={Optical Materials}, author={Konopka, A. and Greulich-Weber, S. and Dierolf,
    V. and Jiang, H.X. and Gerstmann, Uwe and Rauls, E. and Sanna, S. and Schmidt,
    Wolf Gero}, year={2011}, pages={1041–1044} }'
  chicago: 'Konopka, A., S. Greulich-Weber, V. Dierolf, H.X. Jiang, Uwe Gerstmann,
    E. Rauls, S. Sanna, and Wolf Gero Schmidt. “Microscopic Structure and Energy Transfer
    of Vacancy-Related Defect Pairs with Erbium in Wide-Gap Semiconductors.” <i>Optical
    Materials</i> 33 (2011): 1041–44. <a href="https://doi.org/10.1016/j.optmat.2010.12.005">https://doi.org/10.1016/j.optmat.2010.12.005</a>.'
  ieee: 'A. Konopka <i>et al.</i>, “Microscopic structure and energy transfer of vacancy-related
    defect pairs with Erbium in wide-gap semiconductors,” <i>Optical Materials</i>,
    vol. 33, pp. 1041–1044, 2011, doi: <a href="https://doi.org/10.1016/j.optmat.2010.12.005">10.1016/j.optmat.2010.12.005</a>.'
  mla: Konopka, A., et al. “Microscopic Structure and Energy Transfer of Vacancy-Related
    Defect Pairs with Erbium in Wide-Gap Semiconductors.” <i>Optical Materials</i>,
    vol. 33, 2011, pp. 1041–44, doi:<a href="https://doi.org/10.1016/j.optmat.2010.12.005">10.1016/j.optmat.2010.12.005</a>.
  short: A. Konopka, S. Greulich-Weber, V. Dierolf, H.X. Jiang, U. Gerstmann, E. Rauls,
    S. Sanna, W.G. Schmidt, Optical Materials 33 (2011) 1041–1044.
date_created: 2019-10-01T09:09:42Z
date_updated: 2025-12-05T10:41:44Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '230'
doi: 10.1016/j.optmat.2010.12.005
intvolume: '        33'
language:
- iso: eng
page: 1041-1044
publication: Optical Materials
publication_identifier:
  issn:
  - 0925-3467
publication_status: published
status: public
title: Microscopic structure and energy transfer of vacancy-related defect pairs with
  Erbium in wide-gap semiconductors
type: journal_article
user_id: '16199'
volume: 33
year: '2011'
...
---
_id: '13571'
author:
- first_name: C.
  full_name: Thierfelder, C.
  last_name: Thierfelder
- first_name: M.
  full_name: Witte, M.
  last_name: Witte
- first_name: S.
  full_name: Blankenburg, S.
  last_name: Blankenburg
- 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: Thierfelder C, Witte M, Blankenburg S, Rauls E, Schmidt WG. Methane adsorption
    on graphene from first principles including dispersion interaction. <i>Surface
    Science</i>. 2011;605:746-749. doi:<a href="https://doi.org/10.1016/j.susc.2011.01.012">10.1016/j.susc.2011.01.012</a>
  apa: Thierfelder, C., Witte, M., Blankenburg, S., Rauls, E., &#38; Schmidt, W. G.
    (2011). Methane adsorption on graphene from first principles including dispersion
    interaction. <i>Surface Science</i>, <i>605</i>, 746–749. <a href="https://doi.org/10.1016/j.susc.2011.01.012">https://doi.org/10.1016/j.susc.2011.01.012</a>
  bibtex: '@article{Thierfelder_Witte_Blankenburg_Rauls_Schmidt_2011, title={Methane
    adsorption on graphene from first principles including dispersion interaction},
    volume={605}, DOI={<a href="https://doi.org/10.1016/j.susc.2011.01.012">10.1016/j.susc.2011.01.012</a>},
    journal={Surface Science}, author={Thierfelder, C. and Witte, M. and Blankenburg,
    S. and Rauls, E. and Schmidt, Wolf Gero}, year={2011}, pages={746–749} }'
  chicago: 'Thierfelder, C., M. Witte, S. Blankenburg, E. Rauls, and Wolf Gero Schmidt.
    “Methane Adsorption on Graphene from First Principles Including Dispersion Interaction.”
    <i>Surface Science</i> 605 (2011): 746–49. <a href="https://doi.org/10.1016/j.susc.2011.01.012">https://doi.org/10.1016/j.susc.2011.01.012</a>.'
  ieee: 'C. Thierfelder, M. Witte, S. Blankenburg, E. Rauls, and W. G. Schmidt, “Methane
    adsorption on graphene from first principles including dispersion interaction,”
    <i>Surface Science</i>, vol. 605, pp. 746–749, 2011, doi: <a href="https://doi.org/10.1016/j.susc.2011.01.012">10.1016/j.susc.2011.01.012</a>.'
  mla: Thierfelder, C., et al. “Methane Adsorption on Graphene from First Principles
    Including Dispersion Interaction.” <i>Surface Science</i>, vol. 605, 2011, pp.
    746–49, doi:<a href="https://doi.org/10.1016/j.susc.2011.01.012">10.1016/j.susc.2011.01.012</a>.
  short: C. Thierfelder, M. Witte, S. Blankenburg, E. Rauls, W.G. Schmidt, Surface
    Science 605 (2011) 746–749.
date_created: 2019-10-01T09:16:56Z
date_updated: 2025-12-05T10:40:12Z
department:
- _id: '15'
- _id: '295'
- _id: '170'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1016/j.susc.2011.01.012
intvolume: '       605'
language:
- iso: eng
page: 746-749
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: Methane adsorption on graphene from first principles including dispersion interaction
type: journal_article
user_id: '16199'
volume: 605
year: '2011'
...
---
_id: '13569'
author:
- first_name: P.P.
  full_name: Favero, P.P.
  last_name: Favero
- first_name: A.C.
  full_name: Ferraz, A.C.
  last_name: Ferraz
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: R.
  full_name: Miotto, R.
  last_name: Miotto
citation:
  ama: Favero PP, Ferraz AC, Schmidt WG, Miotto R. Driving forces for the adsorption
    of cyclopentene on InP(001). <i>Surface Science</i>. 2011;605:824-830. doi:<a
    href="https://doi.org/10.1016/j.susc.2011.01.027">10.1016/j.susc.2011.01.027</a>
  apa: Favero, P. P., Ferraz, A. C., Schmidt, W. G., &#38; Miotto, R. (2011). Driving
    forces for the adsorption of cyclopentene on InP(001). <i>Surface Science</i>,
    <i>605</i>, 824–830. <a href="https://doi.org/10.1016/j.susc.2011.01.027">https://doi.org/10.1016/j.susc.2011.01.027</a>
  bibtex: '@article{Favero_Ferraz_Schmidt_Miotto_2011, title={Driving forces for the
    adsorption of cyclopentene on InP(001)}, volume={605}, DOI={<a href="https://doi.org/10.1016/j.susc.2011.01.027">10.1016/j.susc.2011.01.027</a>},
    journal={Surface Science}, author={Favero, P.P. and Ferraz, A.C. and Schmidt,
    Wolf Gero and Miotto, R.}, year={2011}, pages={824–830} }'
  chicago: 'Favero, P.P., A.C. Ferraz, Wolf Gero Schmidt, and R. Miotto. “Driving
    Forces for the Adsorption of Cyclopentene on InP(001).” <i>Surface Science</i>
    605 (2011): 824–30. <a href="https://doi.org/10.1016/j.susc.2011.01.027">https://doi.org/10.1016/j.susc.2011.01.027</a>.'
  ieee: 'P. P. Favero, A. C. Ferraz, W. G. Schmidt, and R. Miotto, “Driving forces
    for the adsorption of cyclopentene on InP(001),” <i>Surface Science</i>, vol.
    605, pp. 824–830, 2011, doi: <a href="https://doi.org/10.1016/j.susc.2011.01.027">10.1016/j.susc.2011.01.027</a>.'
  mla: Favero, P. P., et al. “Driving Forces for the Adsorption of Cyclopentene on
    InP(001).” <i>Surface Science</i>, vol. 605, 2011, pp. 824–30, doi:<a href="https://doi.org/10.1016/j.susc.2011.01.027">10.1016/j.susc.2011.01.027</a>.
  short: P.P. Favero, A.C. Ferraz, W.G. Schmidt, R. Miotto, Surface Science 605 (2011)
    824–830.
date_created: 2019-10-01T09:14:22Z
date_updated: 2025-12-05T10:40:51Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
doi: 10.1016/j.susc.2011.01.027
intvolume: '       605'
language:
- iso: eng
page: 824-830
publication: Surface Science
publication_identifier:
  issn:
  - 0039-6028
publication_status: published
status: public
title: Driving forces for the adsorption of cyclopentene on InP(001)
type: journal_article
user_id: '16199'
volume: 605
year: '2011'
...
---
_id: '13563'
author:
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: M.
  full_name: Babilon, M.
  last_name: Babilon
- first_name: C.
  full_name: Thierfelder, C.
  last_name: Thierfelder
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: S.
  full_name: Wippermann, S.
  last_name: Wippermann
citation:
  ama: Schmidt WG, Babilon M, Thierfelder C, Sanna S, Wippermann S. Influence of Na
    adsorption on the quantum conductance and metal-insulator transition of the In-Si(111)(4×1)–(8×2)
    nanowire array. <i>Physical Review B</i>. 2011;84(11). doi:<a href="https://doi.org/10.1103/physrevb.84.115416">10.1103/physrevb.84.115416</a>
  apa: Schmidt, W. G., Babilon, M., Thierfelder, C., Sanna, S., &#38; Wippermann,
    S. (2011). Influence of Na adsorption on the quantum conductance and metal-insulator
    transition of the In-Si(111)(4×1)–(8×2) nanowire array. <i>Physical Review B</i>,
    <i>84</i>(11). <a href="https://doi.org/10.1103/physrevb.84.115416">https://doi.org/10.1103/physrevb.84.115416</a>
  bibtex: '@article{Schmidt_Babilon_Thierfelder_Sanna_Wippermann_2011, title={Influence
    of Na adsorption on the quantum conductance and metal-insulator transition of
    the In-Si(111)(4×1)–(8×2) nanowire array}, volume={84}, DOI={<a href="https://doi.org/10.1103/physrevb.84.115416">10.1103/physrevb.84.115416</a>},
    number={11}, journal={Physical Review B}, author={Schmidt, Wolf Gero and Babilon,
    M. and Thierfelder, C. and Sanna, S. and Wippermann, S.}, year={2011} }'
  chicago: Schmidt, Wolf Gero, M. Babilon, C. Thierfelder, S. Sanna, and S. Wippermann.
    “Influence of Na Adsorption on the Quantum Conductance and Metal-Insulator Transition
    of the In-Si(111)(4×1)–(8×2) Nanowire Array.” <i>Physical Review B</i> 84, no.
    11 (2011). <a href="https://doi.org/10.1103/physrevb.84.115416">https://doi.org/10.1103/physrevb.84.115416</a>.
  ieee: 'W. G. Schmidt, M. Babilon, C. Thierfelder, S. Sanna, and S. Wippermann, “Influence
    of Na adsorption on the quantum conductance and metal-insulator transition of
    the In-Si(111)(4×1)–(8×2) nanowire array,” <i>Physical Review B</i>, vol. 84,
    no. 11, 2011, doi: <a href="https://doi.org/10.1103/physrevb.84.115416">10.1103/physrevb.84.115416</a>.'
  mla: Schmidt, Wolf Gero, et al. “Influence of Na Adsorption on the Quantum Conductance
    and Metal-Insulator Transition of the In-Si(111)(4×1)–(8×2) Nanowire Array.” <i>Physical
    Review B</i>, vol. 84, no. 11, 2011, doi:<a href="https://doi.org/10.1103/physrevb.84.115416">10.1103/physrevb.84.115416</a>.
  short: W.G. Schmidt, M. Babilon, C. Thierfelder, S. Sanna, S. Wippermann, Physical
    Review B 84 (2011).
date_created: 2019-10-01T09:01:58Z
date_updated: 2025-12-05T10:43:19Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.84.115416
intvolume: '        84'
issue: '11'
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: Influence of Na adsorption on the quantum conductance and metal-insulator transition
  of the In-Si(111)(4×1)–(8×2) nanowire array
type: journal_article
user_id: '16199'
volume: 84
year: '2011'
...
---
_id: '13561'
author:
- first_name: Gerhard
  full_name: Berth, Gerhard
  id: '53'
  last_name: Berth
- first_name: Wjatscheslaw
  full_name: Hahn, Wjatscheslaw
  last_name: Hahn
- first_name: Volker
  full_name: Wiedemeier, Volker
  last_name: Wiedemeier
- first_name: Artur
  full_name: Zrenner, Artur
  id: '606'
  last_name: Zrenner
  orcid: 0000-0002-5190-0944
- 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: Berth G, Hahn W, Wiedemeier V, Zrenner A, Sanna S, Schmidt WG. Imaging of the
    Ferroelectric Domain Structures by Confocal Raman Spectroscopy. <i>Ferroelectrics</i>.
    2011;420:44-48. doi:<a href="https://doi.org/10.1080/00150193.2011.594774">10.1080/00150193.2011.594774</a>
  apa: Berth, G., Hahn, W., Wiedemeier, V., Zrenner, A., Sanna, S., &#38; Schmidt,
    W. G. (2011). Imaging of the Ferroelectric Domain Structures by Confocal Raman
    Spectroscopy. <i>Ferroelectrics</i>, <i>420</i>, 44–48. <a href="https://doi.org/10.1080/00150193.2011.594774">https://doi.org/10.1080/00150193.2011.594774</a>
  bibtex: '@article{Berth_Hahn_Wiedemeier_Zrenner_Sanna_Schmidt_2011, title={Imaging
    of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy}, volume={420},
    DOI={<a href="https://doi.org/10.1080/00150193.2011.594774">10.1080/00150193.2011.594774</a>},
    journal={Ferroelectrics}, author={Berth, Gerhard and Hahn, Wjatscheslaw and Wiedemeier,
    Volker and Zrenner, Artur and Sanna, Simone and Schmidt, Wolf Gero}, year={2011},
    pages={44–48} }'
  chicago: 'Berth, Gerhard, Wjatscheslaw Hahn, Volker Wiedemeier, Artur Zrenner, Simone
    Sanna, and Wolf Gero Schmidt. “Imaging of the Ferroelectric Domain Structures
    by Confocal Raman Spectroscopy.” <i>Ferroelectrics</i> 420 (2011): 44–48. <a href="https://doi.org/10.1080/00150193.2011.594774">https://doi.org/10.1080/00150193.2011.594774</a>.'
  ieee: 'G. Berth, W. Hahn, V. Wiedemeier, A. Zrenner, S. Sanna, and W. G. Schmidt,
    “Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy,”
    <i>Ferroelectrics</i>, vol. 420, pp. 44–48, 2011, doi: <a href="https://doi.org/10.1080/00150193.2011.594774">10.1080/00150193.2011.594774</a>.'
  mla: Berth, Gerhard, et al. “Imaging of the Ferroelectric Domain Structures by Confocal
    Raman Spectroscopy.” <i>Ferroelectrics</i>, vol. 420, 2011, pp. 44–48, doi:<a
    href="https://doi.org/10.1080/00150193.2011.594774">10.1080/00150193.2011.594774</a>.
  short: G. Berth, W. Hahn, V. Wiedemeier, A. Zrenner, S. Sanna, W.G. Schmidt, Ferroelectrics
    420 (2011) 44–48.
date_created: 2019-10-01T08:48:15Z
date_updated: 2025-12-05T10:43:51Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '290'
- _id: '35'
- _id: '230'
doi: 10.1080/00150193.2011.594774
funded_apc: '1'
intvolume: '       420'
language:
- iso: eng
page: 44-48
publication: Ferroelectrics
publication_identifier:
  issn:
  - 0015-0193
  - 1563-5112
publication_status: published
status: public
title: Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy
type: journal_article
user_id: '16199'
volume: 420
year: '2011'
...
---
_id: '13564'
author:
- first_name: L. S.
  full_name: dos Santos, L. S.
  last_name: dos Santos
- 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: dos Santos LS, Schmidt WG, Rauls E. Group-VII point defects in ZnSe. <i>Physical
    Review B</i>. 2011;84(11). doi:<a href="https://doi.org/10.1103/physrevb.84.115201">10.1103/physrevb.84.115201</a>
  apa: dos Santos, L. S., Schmidt, W. G., &#38; Rauls, E. (2011). Group-VII point
    defects in ZnSe. <i>Physical Review B</i>, <i>84</i>(11). <a href="https://doi.org/10.1103/physrevb.84.115201">https://doi.org/10.1103/physrevb.84.115201</a>
  bibtex: '@article{dos Santos_Schmidt_Rauls_2011, title={Group-VII point defects
    in ZnSe}, volume={84}, DOI={<a href="https://doi.org/10.1103/physrevb.84.115201">10.1103/physrevb.84.115201</a>},
    number={11}, journal={Physical Review B}, author={dos Santos, L. S. and Schmidt,
    Wolf Gero and Rauls, E.}, year={2011} }'
  chicago: Santos, L. S. dos, Wolf Gero Schmidt, and E. Rauls. “Group-VII Point Defects
    in ZnSe.” <i>Physical Review B</i> 84, no. 11 (2011). <a href="https://doi.org/10.1103/physrevb.84.115201">https://doi.org/10.1103/physrevb.84.115201</a>.
  ieee: 'L. S. dos Santos, W. G. Schmidt, and E. Rauls, “Group-VII point defects in
    ZnSe,” <i>Physical Review B</i>, vol. 84, no. 11, 2011, doi: <a href="https://doi.org/10.1103/physrevb.84.115201">10.1103/physrevb.84.115201</a>.'
  mla: dos Santos, L. S., et al. “Group-VII Point Defects in ZnSe.” <i>Physical Review
    B</i>, vol. 84, no. 11, 2011, doi:<a href="https://doi.org/10.1103/physrevb.84.115201">10.1103/physrevb.84.115201</a>.
  short: L.S. dos Santos, W.G. Schmidt, E. Rauls, Physical Review B 84 (2011).
date_created: 2019-10-01T09:03:18Z
date_updated: 2025-12-05T10:42:56Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.84.115201
intvolume: '        84'
issue: '11'
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: Group-VII point defects in ZnSe
type: journal_article
user_id: '16199'
volume: 84
year: '2011'
...
---
_id: '13825'
author:
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: C.
  full_name: Thierfelder, C.
  last_name: Thierfelder
- first_name: S.
  full_name: Wippermann, S.
  last_name: Wippermann
- first_name: T. P.
  full_name: Sinha, T. P.
  last_name: Sinha
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Sanna S, Thierfelder C, Wippermann S, Sinha TP, Schmidt WG. Barium titanate
    ground- and excited-state properties from first-principles calculations. <i>Physical
    Review B</i>. 2011;83(5). doi:<a href="https://doi.org/10.1103/physrevb.83.054112">10.1103/physrevb.83.054112</a>
  apa: Sanna, S., Thierfelder, C., Wippermann, S., Sinha, T. P., &#38; Schmidt, W.
    G. (2011). Barium titanate ground- and excited-state properties from first-principles
    calculations. <i>Physical Review B</i>, <i>83</i>(5). <a href="https://doi.org/10.1103/physrevb.83.054112">https://doi.org/10.1103/physrevb.83.054112</a>
  bibtex: '@article{Sanna_Thierfelder_Wippermann_Sinha_Schmidt_2011, title={Barium
    titanate ground- and excited-state properties from first-principles calculations},
    volume={83}, DOI={<a href="https://doi.org/10.1103/physrevb.83.054112">10.1103/physrevb.83.054112</a>},
    number={5}, journal={Physical Review B}, author={Sanna, S. and Thierfelder, C.
    and Wippermann, S. and Sinha, T. P. and Schmidt, Wolf Gero}, year={2011} }'
  chicago: Sanna, S., C. Thierfelder, S. Wippermann, T. P. Sinha, and Wolf Gero Schmidt.
    “Barium Titanate Ground- and Excited-State Properties from First-Principles Calculations.”
    <i>Physical Review B</i> 83, no. 5 (2011). <a href="https://doi.org/10.1103/physrevb.83.054112">https://doi.org/10.1103/physrevb.83.054112</a>.
  ieee: 'S. Sanna, C. Thierfelder, S. Wippermann, T. P. Sinha, and W. G. Schmidt,
    “Barium titanate ground- and excited-state properties from first-principles calculations,”
    <i>Physical Review B</i>, vol. 83, no. 5, 2011, doi: <a href="https://doi.org/10.1103/physrevb.83.054112">10.1103/physrevb.83.054112</a>.'
  mla: Sanna, S., et al. “Barium Titanate Ground- and Excited-State Properties from
    First-Principles Calculations.” <i>Physical Review B</i>, vol. 83, no. 5, 2011,
    doi:<a href="https://doi.org/10.1103/physrevb.83.054112">10.1103/physrevb.83.054112</a>.
  short: S. Sanna, C. Thierfelder, S. Wippermann, T.P. Sinha, W.G. Schmidt, Physical
    Review B 83 (2011).
date_created: 2019-10-15T07:20:17Z
date_updated: 2025-12-16T07:41:16Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.83.054112
funded_apc: '1'
intvolume: '        83'
issue: '5'
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: Barium titanate ground- and excited-state properties from first-principles
  calculations
type: journal_article
user_id: '16199'
volume: 83
year: '2011'
...
---
_id: '13823'
author:
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: Gerhard
  full_name: Berth, Gerhard
  id: '53'
  last_name: Berth
- first_name: W.
  full_name: Hahn, W.
  last_name: Hahn
- 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
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Sanna S, Berth G, Hahn W, Widhalm A, Zrenner A, Schmidt WG. Vibrational properties
    of the LiNbO3 z-surfaces. <i>IEEE Transactions on Ultrasonics, Ferroelectrics
    and Frequency Control</i>. 2011;58(9):1751-1756. doi:<a href="https://doi.org/10.1109/tuffc.2011.2012">10.1109/tuffc.2011.2012</a>
  apa: Sanna, S., Berth, G., Hahn, W., Widhalm, A., Zrenner, A., &#38; Schmidt, W.
    G. (2011). Vibrational properties of the LiNbO3 z-surfaces. <i>IEEE Transactions
    on Ultrasonics, Ferroelectrics and Frequency Control</i>, <i>58</i>(9), 1751–1756.
    <a href="https://doi.org/10.1109/tuffc.2011.2012">https://doi.org/10.1109/tuffc.2011.2012</a>
  bibtex: '@article{Sanna_Berth_Hahn_Widhalm_Zrenner_Schmidt_2011, title={Vibrational
    properties of the LiNbO3 z-surfaces}, volume={58}, DOI={<a href="https://doi.org/10.1109/tuffc.2011.2012">10.1109/tuffc.2011.2012</a>},
    number={9}, journal={IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency
    Control}, author={Sanna, S. and Berth, Gerhard and Hahn, W. and Widhalm, A. and
    Zrenner, Artur and Schmidt, Wolf Gero}, year={2011}, pages={1751–1756} }'
  chicago: 'Sanna, S., Gerhard Berth, W. Hahn, A. Widhalm, Artur Zrenner, and Wolf
    Gero Schmidt. “Vibrational Properties of the LiNbO3 Z-Surfaces.” <i>IEEE Transactions
    on Ultrasonics, Ferroelectrics and Frequency Control</i> 58, no. 9 (2011): 1751–56.
    <a href="https://doi.org/10.1109/tuffc.2011.2012">https://doi.org/10.1109/tuffc.2011.2012</a>.'
  ieee: 'S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and W. G. Schmidt, “Vibrational
    properties of the LiNbO3 z-surfaces,” <i>IEEE Transactions on Ultrasonics, Ferroelectrics
    and Frequency Control</i>, vol. 58, no. 9, pp. 1751–1756, 2011, doi: <a href="https://doi.org/10.1109/tuffc.2011.2012">10.1109/tuffc.2011.2012</a>.'
  mla: Sanna, S., et al. “Vibrational Properties of the LiNbO3 Z-Surfaces.” <i>IEEE
    Transactions on Ultrasonics, Ferroelectrics and Frequency Control</i>, vol. 58,
    no. 9, 2011, pp. 1751–56, doi:<a href="https://doi.org/10.1109/tuffc.2011.2012">10.1109/tuffc.2011.2012</a>.
  short: S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, W.G. Schmidt, IEEE Transactions
    on Ultrasonics, Ferroelectrics and Frequency Control 58 (2011) 1751–1756.
date_created: 2019-10-15T07:12:33Z
date_updated: 2025-12-16T07:51:55Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '290'
- _id: '230'
- _id: '27'
doi: 10.1109/tuffc.2011.2012
funded_apc: '1'
intvolume: '        58'
issue: '9'
language:
- iso: eng
page: 1751-1756
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control
publication_identifier:
  issn:
  - 0885-3010
publication_status: published
status: public
title: Vibrational properties of the LiNbO3 z-surfaces
type: journal_article
user_id: '16199'
volume: 58
year: '2011'
...
---
_id: '13824'
author:
- first_name: F.
  full_name: Zirkelbach, F.
  last_name: Zirkelbach
- first_name: B.
  full_name: Stritzker, B.
  last_name: Stritzker
- first_name: K.
  full_name: Nordlund, K.
  last_name: Nordlund
- first_name: J. K. N.
  full_name: Lindner, J. K. N.
  last_name: Lindner
- 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: Zirkelbach F, Stritzker B, Nordlund K, Lindner JKN, Schmidt WG, Rauls E. Combined
    ab initio and classical potential simulation study on silicon carbide precipitation
    in silicon. <i>Physical Review B</i>. 2011;84(6). doi:<a href="https://doi.org/10.1103/physrevb.84.064126">10.1103/physrevb.84.064126</a>
  apa: Zirkelbach, F., Stritzker, B., Nordlund, K., Lindner, J. K. N., Schmidt, W.
    G., &#38; Rauls, E. (2011). Combined ab initio and classical potential simulation
    study on silicon carbide precipitation in silicon. <i>Physical Review B</i>, <i>84</i>(6).
    <a href="https://doi.org/10.1103/physrevb.84.064126">https://doi.org/10.1103/physrevb.84.064126</a>
  bibtex: '@article{Zirkelbach_Stritzker_Nordlund_Lindner_Schmidt_Rauls_2011, title={Combined
    ab initio and classical potential simulation study on silicon carbide precipitation
    in silicon}, volume={84}, DOI={<a href="https://doi.org/10.1103/physrevb.84.064126">10.1103/physrevb.84.064126</a>},
    number={6}, journal={Physical Review B}, author={Zirkelbach, F. and Stritzker,
    B. and Nordlund, K. and Lindner, J. K. N. and Schmidt, Wolf Gero and Rauls, E.},
    year={2011} }'
  chicago: Zirkelbach, F., B. Stritzker, K. Nordlund, J. K. N. Lindner, Wolf Gero
    Schmidt, and E. Rauls. “Combined Ab Initio and Classical Potential Simulation
    Study on Silicon Carbide Precipitation in Silicon.” <i>Physical Review B</i> 84,
    no. 6 (2011). <a href="https://doi.org/10.1103/physrevb.84.064126">https://doi.org/10.1103/physrevb.84.064126</a>.
  ieee: 'F. Zirkelbach, B. Stritzker, K. Nordlund, J. K. N. Lindner, W. G. Schmidt,
    and E. Rauls, “Combined ab initio and classical potential simulation study on
    silicon carbide precipitation in silicon,” <i>Physical Review B</i>, vol. 84,
    no. 6, 2011, doi: <a href="https://doi.org/10.1103/physrevb.84.064126">10.1103/physrevb.84.064126</a>.'
  mla: Zirkelbach, F., et al. “Combined Ab Initio and Classical Potential Simulation
    Study on Silicon Carbide Precipitation in Silicon.” <i>Physical Review B</i>,
    vol. 84, no. 6, 2011, doi:<a href="https://doi.org/10.1103/physrevb.84.064126">10.1103/physrevb.84.064126</a>.
  short: F. Zirkelbach, B. Stritzker, K. Nordlund, J.K.N. Lindner, W.G. Schmidt, E.
    Rauls, Physical Review B 84 (2011).
date_created: 2019-10-15T07:16:32Z
date_updated: 2025-12-16T07:51:00Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
doi: 10.1103/physrevb.84.064126
funded_apc: '1'
intvolume: '        84'
issue: '6'
language:
- iso: eng
publication: Physical Review B
publication_identifier:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: Combined ab initio and classical potential simulation study on silicon carbide
  precipitation in silicon
type: journal_article
user_id: '16199'
volume: 84
year: '2011'
...
---
_id: '4543'
abstract:
- lang: eng
  text: The vibrational properties of the LiNbO3 (0001) surfaces have been investigated
    both from first principles and with Raman spectroscopy measurements. Firstly,
    the phonon modes of bulk and of the (0001) surface are calculated by means of
    the density functional theory. Our calculations reveal the existence of localised
    vibrational modes both at the positive and at the negative surface. The surface
    vibrations are found at energies above and within the bulk bands. Phonon modes
    localised at the positive and at the negative surface differ substantially. In
    a second step, the Raman spectra of LiNbO3 bulk and of the two surfaces have been
    measured. Raman spectroscopy is shown to be sensitive to differences between bulk
    and surface and between positive and negative surface. The calculated and measured
    frequencies are in agreement within the error of the method.
article_type: original
author:
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: Gerhard
  full_name: Berth, Gerhard
  id: '53'
  last_name: Berth
- first_name: W.
  full_name: Hahn, W.
  last_name: Hahn
- 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
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Sanna S, Berth G, Hahn W, Widhalm A, Zrenner A, Schmidt WG. Localised Phonon
    Modes at LiNbO3(0001) Surfaces. <i>Ferroelectrics</i>. 2011;419(1):1-8. doi:<a
    href="https://doi.org/10.1080/00150193.2011.594396">10.1080/00150193.2011.594396</a>
  apa: Sanna, S., Berth, G., Hahn, W., Widhalm, A., Zrenner, A., &#38; Schmidt, W.
    G. (2011). Localised Phonon Modes at LiNbO3(0001) Surfaces. <i>Ferroelectrics</i>,
    <i>419</i>(1), 1–8. <a href="https://doi.org/10.1080/00150193.2011.594396">https://doi.org/10.1080/00150193.2011.594396</a>
  bibtex: '@article{Sanna_Berth_Hahn_Widhalm_Zrenner_Schmidt_2011, title={Localised
    Phonon Modes at LiNbO3(0001) Surfaces}, volume={419}, DOI={<a href="https://doi.org/10.1080/00150193.2011.594396">10.1080/00150193.2011.594396</a>},
    number={1}, journal={Ferroelectrics}, publisher={Informa UK Limited}, author={Sanna,
    S. and Berth, Gerhard and Hahn, W. and Widhalm, A. and Zrenner, Artur and Schmidt,
    Wolf Gero}, year={2011}, pages={1–8} }'
  chicago: 'Sanna, S., Gerhard Berth, W. Hahn, A. Widhalm, Artur Zrenner, and Wolf
    Gero Schmidt. “Localised Phonon Modes at LiNbO3(0001) Surfaces.” <i>Ferroelectrics</i>
    419, no. 1 (2011): 1–8. <a href="https://doi.org/10.1080/00150193.2011.594396">https://doi.org/10.1080/00150193.2011.594396</a>.'
  ieee: 'S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and W. G. Schmidt, “Localised
    Phonon Modes at LiNbO3(0001) Surfaces,” <i>Ferroelectrics</i>, vol. 419, no. 1,
    pp. 1–8, 2011, doi: <a href="https://doi.org/10.1080/00150193.2011.594396">10.1080/00150193.2011.594396</a>.'
  mla: Sanna, S., et al. “Localised Phonon Modes at LiNbO3(0001) Surfaces.” <i>Ferroelectrics</i>,
    vol. 419, no. 1, Informa UK Limited, 2011, pp. 1–8, doi:<a href="https://doi.org/10.1080/00150193.2011.594396">10.1080/00150193.2011.594396</a>.
  short: S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, W.G. Schmidt, Ferroelectrics
    419 (2011) 1–8.
date_created: 2018-09-20T11:26:53Z
date_updated: 2025-12-16T11:29:20Z
department:
- _id: '15'
- _id: '230'
- _id: '35'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '27'
doi: 10.1080/00150193.2011.594396
intvolume: '       419'
issue: '1'
language:
- iso: eng
page: 1-8
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
publisher: Informa UK Limited
status: public
title: Localised Phonon Modes at LiNbO3(0001) Surfaces
type: journal_article
user_id: '16199'
volume: 419
year: '2011'
...
---
_id: '13581'
author:
- 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: F.
  full_name: Bechstedt, F.
  last_name: Bechstedt
- first_name: S.
  full_name: Chandola, S.
  last_name: Chandola
- first_name: K.
  full_name: Hinrichs, K.
  last_name: Hinrichs
- first_name: M.
  full_name: Gensch, M.
  last_name: Gensch
- first_name: N.
  full_name: Esser, N.
  last_name: Esser
- first_name: K.
  full_name: Fleischer, K.
  last_name: Fleischer
- first_name: J. F.
  full_name: McGilp, J. F.
  last_name: McGilp
citation:
  ama: Wippermann S, Schmidt WG, Bechstedt F, et al. Optical anisotropy of Si(111)-(4
    × 1)/(8 × 2)-In nanowires calculated fromfirst-principles. <i>physica status solidi
    (c)</i>. 2010;7(2):133-136. doi:<a href="https://doi.org/10.1002/pssc.200982413">10.1002/pssc.200982413</a>
  apa: Wippermann, S., Schmidt, W. G., Bechstedt, F., Chandola, S., Hinrichs, K.,
    Gensch, M., Esser, N., Fleischer, K., &#38; McGilp, J. F. (2010). Optical anisotropy
    of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles. <i>Physica
    Status Solidi (c)</i>, <i>7</i>(2), 133–136. <a href="https://doi.org/10.1002/pssc.200982413">https://doi.org/10.1002/pssc.200982413</a>
  bibtex: '@article{Wippermann_Schmidt_Bechstedt_Chandola_Hinrichs_Gensch_Esser_Fleischer_McGilp_2010,
    title={Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles},
    volume={7}, DOI={<a href="https://doi.org/10.1002/pssc.200982413">10.1002/pssc.200982413</a>},
    number={2}, journal={physica status solidi (c)}, author={Wippermann, S. and Schmidt,
    Wolf Gero and Bechstedt, F. and Chandola, S. and Hinrichs, K. and Gensch, M. and
    Esser, N. and Fleischer, K. and McGilp, J. F.}, year={2010}, pages={133–136} }'
  chicago: 'Wippermann, S., Wolf Gero Schmidt, F. Bechstedt, S. Chandola, K. Hinrichs,
    M. Gensch, N. Esser, K. Fleischer, and J. F. McGilp. “Optical Anisotropy of Si(111)-(4
    × 1)/(8 × 2)-In Nanowires Calculated Fromfirst-Principles.” <i>Physica Status
    Solidi (c)</i> 7, no. 2 (2010): 133–36. <a href="https://doi.org/10.1002/pssc.200982413">https://doi.org/10.1002/pssc.200982413</a>.'
  ieee: 'S. Wippermann <i>et al.</i>, “Optical anisotropy of Si(111)-(4 × 1)/(8 ×
    2)-In nanowires calculated fromfirst-principles,” <i>physica status solidi (c)</i>,
    vol. 7, no. 2, pp. 133–136, 2010, doi: <a href="https://doi.org/10.1002/pssc.200982413">10.1002/pssc.200982413</a>.'
  mla: Wippermann, S., et al. “Optical Anisotropy of Si(111)-(4 × 1)/(8 × 2)-In Nanowires
    Calculated Fromfirst-Principles.” <i>Physica Status Solidi (c)</i>, vol. 7, no.
    2, 2010, pp. 133–36, doi:<a href="https://doi.org/10.1002/pssc.200982413">10.1002/pssc.200982413</a>.
  short: S. Wippermann, W.G. Schmidt, F. Bechstedt, S. Chandola, K. Hinrichs, M. Gensch,
    N. Esser, K. Fleischer, J.F. McGilp, Physica Status Solidi (c) 7 (2010) 133–136.
date_created: 2019-10-01T14:34:59Z
date_updated: 2025-12-05T12:45:21Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/pssc.200982413
intvolume: '         7'
issue: '2'
language:
- iso: eng
page: 133-136
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: physica status solidi (c)
publication_identifier:
  issn:
  - 1862-6351
  - 1610-1642
publication_status: published
status: public
title: Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles
type: journal_article
user_id: '16199'
volume: 7
year: '2010'
...
---
_id: '13573'
abstract:
- lang: eng
  text: Given the vast range of lithium niobate (LiNbO3) applications, the knowledge
    about its electronic and optical properties is surprisingly limited. The direct
    band gap of 3.7 eV for the ferroelectric phase – frequently cited in the literature
    – is concluded from optical experiments. Recent theoretical investigations show
    that the electronic band‐structure and optical properties are very sensitive to
    quasiparticle and electron‐hole attraction effects, which were included using
    the GW approximation for the electron self‐energy and the Bethe‐Salpeter equation
    respectively, both based on a model screening function. The calculated fundamental
    gap was found to be at least 1 eV larger than the experimental value. To resolve
    this discrepancy we performed first‐principles GW calculations for lithium niobate
    using the full‐potential linearized augmented plane‐wave (FLAPW) method. Thereby
    we use the parameter‐free random phase approximation for a realistic description
    of the nonlocal and energydependent screening. This leads to a band gap of about
    4.7 (4.2) eV for ferro(para)‐electric lithium niobate.
article_type: original
author:
- first_name: Christian
  full_name: Thierfelder, Christian
  last_name: Thierfelder
- 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: Thierfelder C, Sanna S, Schindlmayr A, Schmidt WG. Do we know the band gap
    of lithium niobate? <i>Physica Status Solidi C</i>. 2010;7(2):362-365. doi:<a
    href="https://doi.org/10.1002/pssc.200982473">10.1002/pssc.200982473</a>
  apa: Thierfelder, C., Sanna, S., Schindlmayr, A., &#38; Schmidt, W. G. (2010). Do
    we know the band gap of lithium niobate? <i>Physica Status Solidi C</i>, <i>7</i>(2),
    362–365. <a href="https://doi.org/10.1002/pssc.200982473">https://doi.org/10.1002/pssc.200982473</a>
  bibtex: '@article{Thierfelder_Sanna_Schindlmayr_Schmidt_2010, title={Do we know
    the band gap of lithium niobate?}, volume={7}, DOI={<a href="https://doi.org/10.1002/pssc.200982473">10.1002/pssc.200982473</a>},
    number={2}, journal={Physica Status Solidi C}, publisher={Wiley-VCH}, author={Thierfelder,
    Christian and Sanna, Simone and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2010},
    pages={362–365} }'
  chicago: 'Thierfelder, Christian, Simone Sanna, Arno Schindlmayr, and Wolf Gero
    Schmidt. “Do We Know the Band Gap of Lithium Niobate?” <i>Physica Status Solidi
    C</i> 7, no. 2 (2010): 362–65. <a href="https://doi.org/10.1002/pssc.200982473">https://doi.org/10.1002/pssc.200982473</a>.'
  ieee: 'C. Thierfelder, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Do we know
    the band gap of lithium niobate?,” <i>Physica Status Solidi C</i>, vol. 7, no.
    2, pp. 362–365, 2010, doi: <a href="https://doi.org/10.1002/pssc.200982473">10.1002/pssc.200982473</a>.'
  mla: Thierfelder, Christian, et al. “Do We Know the Band Gap of Lithium Niobate?”
    <i>Physica Status Solidi C</i>, vol. 7, no. 2, Wiley-VCH, 2010, pp. 362–65, doi:<a
    href="https://doi.org/10.1002/pssc.200982473">10.1002/pssc.200982473</a>.
  short: C. Thierfelder, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physica Status Solidi
    C 7 (2010) 362–365.
conference:
  end_date: 2009-07-10
  location: Weimar
  name: 12th International Conference on the Formation of Semiconductor Interfaces
  start_date: 2009-07-05
date_created: 2019-10-01T09:18:29Z
date_updated: 2025-12-05T13:01:45Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '15'
- _id: '35'
- _id: '230'
- _id: '27'
- _id: '170'
doi: 10.1002/pssc.200982473
external_id:
  isi:
  - '000284313000057'
file:
- access_level: closed
  content_type: application/pdf
  creator: schindlm
  date_created: 2020-08-28T14:39:40Z
  date_updated: 2020-08-30T15:07:56Z
  description: © 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
  file_id: '18583'
  file_name: pssc.200982473.pdf
  file_size: 212674
  relation: main_file
  title: Do we know the band gap of lithium niobate?
file_date_updated: 2020-08-30T15:07:56Z
has_accepted_license: '1'
intvolume: '         7'
isi: '1'
issue: '2'
language:
- iso: eng
page: 362-365
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physica Status Solidi C
publication_identifier:
  eissn:
  - 1610-1642
  issn:
  - 1862-6351
publication_status: published
publisher: Wiley-VCH
quality_controlled: '1'
status: public
title: Do we know the band gap of lithium niobate?
type: journal_article
user_id: '16199'
volume: 7
year: '2010'
...
---
_id: '13574'
author:
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
- first_name: M.
  full_name: Rohrmüller, M.
  last_name: Rohrmüller
- first_name: F.
  full_name: Mauri, F.
  last_name: Mauri
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: 'Gerstmann U, Rohrmüller M, Mauri F, Schmidt WG. Ab initiog-tensor calculation
    for paramagnetic surface states: hydrogen adsorption at Si surfaces. <i>physica
    status solidi (c)</i>. 2010;7(2):157-160. doi:<a href="https://doi.org/10.1002/pssc.200982462">10.1002/pssc.200982462</a>'
  apa: 'Gerstmann, U., Rohrmüller, M., Mauri, F., &#38; Schmidt, W. G. (2010). Ab
    initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption
    at Si surfaces. <i>Physica Status Solidi (c)</i>, <i>7</i>(2), 157–160. <a href="https://doi.org/10.1002/pssc.200982462">https://doi.org/10.1002/pssc.200982462</a>'
  bibtex: '@article{Gerstmann_Rohrmüller_Mauri_Schmidt_2010, title={Ab initiog-tensor
    calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces},
    volume={7}, DOI={<a href="https://doi.org/10.1002/pssc.200982462">10.1002/pssc.200982462</a>},
    number={2}, journal={physica status solidi (c)}, author={Gerstmann, Uwe and Rohrmüller,
    M. and Mauri, F. and Schmidt, Wolf Gero}, year={2010}, pages={157–160} }'
  chicago: 'Gerstmann, Uwe, M. Rohrmüller, F. Mauri, and Wolf Gero Schmidt. “Ab Initiog-Tensor
    Calculation for Paramagnetic Surface States: Hydrogen Adsorption at Si Surfaces.”
    <i>Physica Status Solidi (c)</i> 7, no. 2 (2010): 157–60. <a href="https://doi.org/10.1002/pssc.200982462">https://doi.org/10.1002/pssc.200982462</a>.'
  ieee: 'U. Gerstmann, M. Rohrmüller, F. Mauri, and W. G. Schmidt, “Ab initiog-tensor
    calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces,”
    <i>physica status solidi (c)</i>, vol. 7, no. 2, pp. 157–160, 2010, doi: <a href="https://doi.org/10.1002/pssc.200982462">10.1002/pssc.200982462</a>.'
  mla: 'Gerstmann, Uwe, et al. “Ab Initiog-Tensor Calculation for Paramagnetic Surface
    States: Hydrogen Adsorption at Si Surfaces.” <i>Physica Status Solidi (c)</i>,
    vol. 7, no. 2, 2010, pp. 157–60, doi:<a href="https://doi.org/10.1002/pssc.200982462">10.1002/pssc.200982462</a>.'
  short: U. Gerstmann, M. Rohrmüller, F. Mauri, W.G. Schmidt, Physica Status Solidi
    (c) 7 (2010) 157–160.
date_created: 2019-10-01T09:20:03Z
date_updated: 2025-12-05T12:45:54Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '790'
- _id: '230'
- _id: '27'
doi: 10.1002/pssc.200982462
intvolume: '         7'
issue: '2'
language:
- iso: eng
page: 157-160
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: physica status solidi (c)
publication_identifier:
  issn:
  - 1862-6351
  - 1610-1642
publication_status: published
status: public
title: 'Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption
  at Si surfaces'
type: journal_article
user_id: '16199'
volume: 7
year: '2010'
...