---
_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: '18562'
abstract:
- lang: eng
  text: "The structural and electronic properties of strained silicon are investigated
    quantitatively with ab initio computational methods. For this purpose we combine
    densityfunctional theory within the local‐density approximation and the GW approximation
    for the electronic self‐energy. From the variation of the total energy as a function
    of applied strain we obtain the elastic constants, Poisson ratios and related
    structural parameters, taking a possible internal relaxation fully into account.
    For biaxial tensile strain in the (001) and (111) planes we then investigate the
    effects on the electronic band structure. These strain configurations occur in
    epitaxial silicon films grown on SiGe templates along different crystallographic
    directions.\r\nThe tetragonal deformation resulting from (001) strain induces
    a valley splitting that removes the sixfold degeneracy of the conduction‐band
    minimum. Furthermore, strain in any direction causes the band structure to warp.
    We present quantitative results for the electron effective mass, derived from
    the curvature of the conduction band, as a function of strain and discuss the
    implications for the mobility of the charge carriers. The inclusion of proper
    self‐energy corrections within the GW approximation in our work not only yields
    band gaps in much better agreement with experimental measurements than the localdensity
    approximation, but also predicts slightly larger electron effective masses."
article_type: original
author:
- first_name: Mohammed
  full_name: Bouhassoune, Mohammed
  last_name: Bouhassoune
- first_name: Arno
  full_name: Schindlmayr, Arno
  id: '458'
  last_name: Schindlmayr
  orcid: 0000-0002-4855-071X
citation:
  ama: Bouhassoune M, Schindlmayr A. Electronic structure and effective masses in
    strained silicon. <i>Physica Status Solidi C</i>. 2010;7(2):460-463. doi:<a href="https://doi.org/10.1002/pssc.200982470">10.1002/pssc.200982470</a>
  apa: Bouhassoune, M., &#38; Schindlmayr, A. (2010). Electronic structure and effective
    masses in strained silicon. <i>Physica Status Solidi C</i>, <i>7</i>(2), 460–463.
    <a href="https://doi.org/10.1002/pssc.200982470">https://doi.org/10.1002/pssc.200982470</a>
  bibtex: '@article{Bouhassoune_Schindlmayr_2010, title={Electronic structure and
    effective masses in strained silicon}, volume={7}, DOI={<a href="https://doi.org/10.1002/pssc.200982470">10.1002/pssc.200982470</a>},
    number={2}, journal={Physica Status Solidi C}, publisher={Wiley-VCH}, author={Bouhassoune,
    Mohammed and Schindlmayr, Arno}, year={2010}, pages={460–463} }'
  chicago: 'Bouhassoune, Mohammed, and Arno Schindlmayr. “Electronic Structure and
    Effective Masses in Strained Silicon.” <i>Physica Status Solidi C</i> 7, no. 2
    (2010): 460–63. <a href="https://doi.org/10.1002/pssc.200982470">https://doi.org/10.1002/pssc.200982470</a>.'
  ieee: 'M. Bouhassoune and A. Schindlmayr, “Electronic structure and effective masses
    in strained silicon,” <i>Physica Status Solidi C</i>, vol. 7, no. 2, pp. 460–463,
    2010, doi: <a href="https://doi.org/10.1002/pssc.200982470">10.1002/pssc.200982470</a>.'
  mla: Bouhassoune, Mohammed, and Arno Schindlmayr. “Electronic Structure and Effective
    Masses in Strained Silicon.” <i>Physica Status Solidi C</i>, vol. 7, no. 2, Wiley-VCH,
    2010, pp. 460–63, doi:<a href="https://doi.org/10.1002/pssc.200982470">10.1002/pssc.200982470</a>.
  short: M. Bouhassoune, A. Schindlmayr, Physica Status Solidi C 7 (2010) 460–463.
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: 2020-08-28T11:35:38Z
date_updated: 2025-12-16T08:10:05Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1002/pssc.200982470
external_id:
  isi:
  - '000284313000081'
file:
- access_level: closed
  content_type: application/pdf
  creator: schindlm
  date_created: 2020-08-28T14:38:30Z
  date_updated: 2020-08-30T15:13:32Z
  description: © 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
  file_id: '18582'
  file_name: pssc.200982470.pdf
  file_size: 118792
  relation: main_file
  title: Electronic structure and effective masses in strained silicon
file_date_updated: 2020-08-30T15:13:32Z
has_accepted_license: '1'
intvolume: '         7'
isi: '1'
issue: '2'
language:
- iso: eng
page: 460-463
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: Electronic structure and effective masses in strained silicon
type: journal_article
user_id: '16199'
volume: 7
year: '2010'
...