---
_id: '13837'
abstract:
- lang: eng
  text: <jats:p>In non-annealed 6H-SiC samples that were electron irradiated at room
    temperature, a new EPR signal due to a S=1 defect center with exceptionally large
    zero-field splitting (D = +652•10-4 cm-1) has been observed under illumination.
    A positive sign of D demonstrates that the spin-orbit contribution to the zero-field
    splitting exceeds by far that of the spin-spin interaction. A principal axis of
    the fine structure tilted by 59° against the crystal c-axis as well as the exceptionally
    high zero-field splitting D can be qualitatively understood by the occurrence
    of additional close-lying defect levels in defect clusters resulting in comparatively
    large second-order spin-orbit coup¬ling. A tentative assignment to vacancy clusters
    is supported by the observed annealing behavior.  </jats:p>
author:
- first_name: Andreas
  full_name: Scholle, Andreas
  last_name: Scholle
- first_name: Siegmund
  full_name: Greulich-Weber, Siegmund
  last_name: Greulich-Weber
- 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: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
citation:
  ama: Scholle A, Greulich-Weber S, Rauls E, Schmidt WG, Gerstmann U. Fine Structure
    of Triplet Centers in Room Temperature Irradiated 6H-SiC. <i>Materials Science
    Forum</i>. 2010;645-648:403-406. doi:<a href="https://doi.org/10.4028/www.scientific.net/msf.645-648.403">10.4028/www.scientific.net/msf.645-648.403</a>
  apa: Scholle, A., Greulich-Weber, S., Rauls, E., Schmidt, W. G., &#38; Gerstmann,
    U. (2010). Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC.
    <i>Materials Science Forum</i>, <i>645–648</i>, 403–406. <a href="https://doi.org/10.4028/www.scientific.net/msf.645-648.403">https://doi.org/10.4028/www.scientific.net/msf.645-648.403</a>
  bibtex: '@article{Scholle_Greulich-Weber_Rauls_Schmidt_Gerstmann_2010, title={Fine
    Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC}, volume={645–648},
    DOI={<a href="https://doi.org/10.4028/www.scientific.net/msf.645-648.403">10.4028/www.scientific.net/msf.645-648.403</a>},
    journal={Materials Science Forum}, author={Scholle, Andreas and Greulich-Weber,
    Siegmund and Rauls, Eva and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2010},
    pages={403–406} }'
  chicago: 'Scholle, Andreas, Siegmund Greulich-Weber, Eva Rauls, Wolf Gero Schmidt,
    and Uwe Gerstmann. “Fine Structure of Triplet Centers in Room Temperature Irradiated
    6H-SiC.” <i>Materials Science Forum</i> 645–648 (2010): 403–6. <a href="https://doi.org/10.4028/www.scientific.net/msf.645-648.403">https://doi.org/10.4028/www.scientific.net/msf.645-648.403</a>.'
  ieee: 'A. Scholle, S. Greulich-Weber, E. Rauls, W. G. Schmidt, and U. Gerstmann,
    “Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC,” <i>Materials
    Science Forum</i>, vol. 645–648, pp. 403–406, 2010, doi: <a href="https://doi.org/10.4028/www.scientific.net/msf.645-648.403">10.4028/www.scientific.net/msf.645-648.403</a>.'
  mla: Scholle, Andreas, et al. “Fine Structure of Triplet Centers in Room Temperature
    Irradiated 6H-SiC.” <i>Materials Science Forum</i>, vol. 645–648, 2010, pp. 403–06,
    doi:<a href="https://doi.org/10.4028/www.scientific.net/msf.645-648.403">10.4028/www.scientific.net/msf.645-648.403</a>.
  short: A. Scholle, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Materials
    Science Forum 645–648 (2010) 403–406.
date_created: 2019-10-15T07:44:38Z
date_updated: 2025-12-16T07:45:12Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '230'
doi: 10.4028/www.scientific.net/msf.645-648.403
language:
- iso: eng
page: 403-406
publication: Materials Science Forum
publication_identifier:
  issn:
  - 1662-9752
publication_status: published
status: public
title: Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC
type: journal_article
user_id: '16199'
volume: 645-648
year: '2010'
...
---
_id: '13843'
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: P.
  full_name: Thissen, P.
  last_name: Thissen
- first_name: Guido
  full_name: Grundmeier, Guido
  id: '194'
  last_name: Grundmeier
citation:
  ama: Wippermann S, Schmidt WG, Thissen P, Grundmeier G. Dissociative and molecular
    adsorption of water onα-Al2O3(0001). <i>physica status solidi (c)</i>. 2010;7(2):137-140.
    doi:<a href="https://doi.org/10.1002/pssc.200982423">10.1002/pssc.200982423</a>
  apa: Wippermann, S., Schmidt, W. G., Thissen, P., &#38; Grundmeier, G. (2010). Dissociative
    and molecular adsorption of water onα-Al2O3(0001). <i>Physica Status Solidi (c)</i>,
    <i>7</i>(2), 137–140. <a href="https://doi.org/10.1002/pssc.200982423">https://doi.org/10.1002/pssc.200982423</a>
  bibtex: '@article{Wippermann_Schmidt_Thissen_Grundmeier_2010, title={Dissociative
    and molecular adsorption of water onα-Al2O3(0001)}, volume={7}, DOI={<a href="https://doi.org/10.1002/pssc.200982423">10.1002/pssc.200982423</a>},
    number={2}, journal={physica status solidi (c)}, author={Wippermann, S. and Schmidt,
    Wolf Gero and Thissen, P. and Grundmeier, Guido}, year={2010}, pages={137–140}
    }'
  chicago: 'Wippermann, S., Wolf Gero Schmidt, P. Thissen, and Guido Grundmeier. “Dissociative
    and Molecular Adsorption of Water Onα-Al2O3(0001).” <i>Physica Status Solidi (c)</i>
    7, no. 2 (2010): 137–40. <a href="https://doi.org/10.1002/pssc.200982423">https://doi.org/10.1002/pssc.200982423</a>.'
  ieee: 'S. Wippermann, W. G. Schmidt, P. Thissen, and G. Grundmeier, “Dissociative
    and molecular adsorption of water onα-Al2O3(0001),” <i>physica status solidi (c)</i>,
    vol. 7, no. 2, pp. 137–140, 2010, doi: <a href="https://doi.org/10.1002/pssc.200982423">10.1002/pssc.200982423</a>.'
  mla: Wippermann, S., et al. “Dissociative and Molecular Adsorption of Water Onα-Al2O3(0001).”
    <i>Physica Status Solidi (c)</i>, vol. 7, no. 2, 2010, pp. 137–40, doi:<a href="https://doi.org/10.1002/pssc.200982423">10.1002/pssc.200982423</a>.
  short: S. Wippermann, W.G. Schmidt, P. Thissen, G. Grundmeier, Physica Status Solidi
    (c) 7 (2010) 137–140.
date_created: 2019-10-15T07:55:59Z
date_updated: 2025-12-16T07:43:16Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '2'
- _id: '302'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/pssc.200982423
funded_apc: '1'
intvolume: '         7'
issue: '2'
language:
- iso: eng
page: 137-140
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: Dissociative and molecular adsorption of water onα-Al2O3(0001)
type: journal_article
user_id: '16199'
volume: 7
year: '2010'
...
---
_id: '13836'
author:
- first_name: E.
  full_name: Rauls, E.
  last_name: Rauls
- first_name: S.
  full_name: Blankenburg, S.
  last_name: Blankenburg
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: 'Rauls E, Blankenburg S, Schmidt WG. Chemical reactivity on surfaces: Modeling
    the imide synthesis from DATP and PTCDA on Au(111). <i>Physical Review B</i>.
    2010;81(12). doi:<a href="https://doi.org/10.1103/physrevb.81.125401">10.1103/physrevb.81.125401</a>'
  apa: 'Rauls, E., Blankenburg, S., &#38; Schmidt, W. G. (2010). Chemical reactivity
    on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111). <i>Physical
    Review B</i>, <i>81</i>(12). <a href="https://doi.org/10.1103/physrevb.81.125401">https://doi.org/10.1103/physrevb.81.125401</a>'
  bibtex: '@article{Rauls_Blankenburg_Schmidt_2010, title={Chemical reactivity on
    surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111)}, volume={81},
    DOI={<a href="https://doi.org/10.1103/physrevb.81.125401">10.1103/physrevb.81.125401</a>},
    number={12}, journal={Physical Review B}, author={Rauls, E. and Blankenburg, S.
    and Schmidt, Wolf Gero}, year={2010} }'
  chicago: 'Rauls, E., S. Blankenburg, and Wolf Gero Schmidt. “Chemical Reactivity
    on Surfaces: Modeling the Imide Synthesis from DATP and PTCDA on Au(111).” <i>Physical
    Review B</i> 81, no. 12 (2010). <a href="https://doi.org/10.1103/physrevb.81.125401">https://doi.org/10.1103/physrevb.81.125401</a>.'
  ieee: 'E. Rauls, S. Blankenburg, and W. G. Schmidt, “Chemical reactivity on surfaces:
    Modeling the imide synthesis from DATP and PTCDA on Au(111),” <i>Physical Review
    B</i>, vol. 81, no. 12, 2010, doi: <a href="https://doi.org/10.1103/physrevb.81.125401">10.1103/physrevb.81.125401</a>.'
  mla: 'Rauls, E., et al. “Chemical Reactivity on Surfaces: Modeling the Imide Synthesis
    from DATP and PTCDA on Au(111).” <i>Physical Review B</i>, vol. 81, no. 12, 2010,
    doi:<a href="https://doi.org/10.1103/physrevb.81.125401">10.1103/physrevb.81.125401</a>.'
  short: E. Rauls, S. Blankenburg, W.G. Schmidt, Physical Review B 81 (2010).
date_created: 2019-10-15T07:43:20Z
date_updated: 2025-12-16T07:46:10Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.81.125401
funded_apc: '1'
intvolume: '        81'
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: 'Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and
  PTCDA on Au(111)'
type: journal_article
user_id: '16199'
volume: 81
year: '2010'
...
---
_id: '13842'
author:
- first_name: Simone
  full_name: Sanna, Simone
  last_name: Sanna
- first_name: Alexander V.
  full_name: Gavrilenko, Alexander V.
  last_name: Gavrilenko
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Sanna S, Gavrilenko AV, Schmidt WG. Ab initio investigation of the LiNbO3(0001)
    surface. <i>physica status solidi (c)</i>. 2010;7(2):145-148. doi:<a href="https://doi.org/10.1002/pssc.200982456">10.1002/pssc.200982456</a>
  apa: Sanna, S., Gavrilenko, A. V., &#38; Schmidt, W. G. (2010). Ab initio investigation
    of the LiNbO3(0001) surface. <i>Physica Status Solidi (c)</i>, <i>7</i>(2), 145–148.
    <a href="https://doi.org/10.1002/pssc.200982456">https://doi.org/10.1002/pssc.200982456</a>
  bibtex: '@article{Sanna_Gavrilenko_Schmidt_2010, title={Ab initio investigation
    of the LiNbO3(0001) surface}, volume={7}, DOI={<a href="https://doi.org/10.1002/pssc.200982456">10.1002/pssc.200982456</a>},
    number={2}, journal={physica status solidi (c)}, author={Sanna, Simone and Gavrilenko,
    Alexander V. and Schmidt, Wolf Gero}, year={2010}, pages={145–148} }'
  chicago: 'Sanna, Simone, Alexander V. Gavrilenko, and Wolf Gero Schmidt. “Ab Initio
    Investigation of the LiNbO3(0001) Surface.” <i>Physica Status Solidi (c)</i> 7,
    no. 2 (2010): 145–48. <a href="https://doi.org/10.1002/pssc.200982456">https://doi.org/10.1002/pssc.200982456</a>.'
  ieee: 'S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Ab initio investigation of
    the LiNbO3(0001) surface,” <i>physica status solidi (c)</i>, vol. 7, no. 2, pp.
    145–148, 2010, doi: <a href="https://doi.org/10.1002/pssc.200982456">10.1002/pssc.200982456</a>.'
  mla: Sanna, Simone, et al. “Ab Initio Investigation of the LiNbO3(0001) Surface.”
    <i>Physica Status Solidi (c)</i>, vol. 7, no. 2, 2010, pp. 145–48, doi:<a href="https://doi.org/10.1002/pssc.200982456">10.1002/pssc.200982456</a>.
  short: S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (c) 7 (2010)
    145–148.
date_created: 2019-10-15T07:51:08Z
date_updated: 2025-12-16T07:43:40Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/pssc.200982456
funded_apc: '1'
intvolume: '         7'
issue: '2'
language:
- iso: eng
page: 145-148
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 initio investigation of the LiNbO3(0001) surface
type: journal_article
user_id: '16199'
volume: 7
year: '2010'
...
---
_id: '13841'
author:
- 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: Blankenburg S, Rauls E, Schmidt WG. The physics of highly ordered molecular
    rows. <i>physica status solidi (c)</i>. 2010;7(2):153-156. doi:<a href="https://doi.org/10.1002/pssc.200982459">10.1002/pssc.200982459</a>
  apa: Blankenburg, S., Rauls, E., &#38; Schmidt, W. G. (2010). The physics of highly
    ordered molecular rows. <i>Physica Status Solidi (c)</i>, <i>7</i>(2), 153–156.
    <a href="https://doi.org/10.1002/pssc.200982459">https://doi.org/10.1002/pssc.200982459</a>
  bibtex: '@article{Blankenburg_Rauls_Schmidt_2010, title={The physics of highly ordered
    molecular rows}, volume={7}, DOI={<a href="https://doi.org/10.1002/pssc.200982459">10.1002/pssc.200982459</a>},
    number={2}, journal={physica status solidi (c)}, author={Blankenburg, S. and Rauls,
    E. and Schmidt, Wolf Gero}, year={2010}, pages={153–156} }'
  chicago: 'Blankenburg, S., E. Rauls, and Wolf Gero Schmidt. “The Physics of Highly
    Ordered Molecular Rows.” <i>Physica Status Solidi (c)</i> 7, no. 2 (2010): 153–56.
    <a href="https://doi.org/10.1002/pssc.200982459">https://doi.org/10.1002/pssc.200982459</a>.'
  ieee: 'S. Blankenburg, E. Rauls, and W. G. Schmidt, “The physics of highly ordered
    molecular rows,” <i>physica status solidi (c)</i>, vol. 7, no. 2, pp. 153–156,
    2010, doi: <a href="https://doi.org/10.1002/pssc.200982459">10.1002/pssc.200982459</a>.'
  mla: Blankenburg, S., et al. “The Physics of Highly Ordered Molecular Rows.” <i>Physica
    Status Solidi (c)</i>, vol. 7, no. 2, 2010, pp. 153–56, doi:<a href="https://doi.org/10.1002/pssc.200982459">10.1002/pssc.200982459</a>.
  short: S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (c) 7 (2010)
    153–156.
date_created: 2019-10-15T07:49:59Z
date_updated: 2025-12-16T07:44:07Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/pssc.200982459
funded_apc: '1'
intvolume: '         7'
issue: '2'
language:
- iso: eng
page: 153-156
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: The physics of highly ordered molecular rows
type: journal_article
user_id: '16199'
volume: 7
year: '2010'
...
---
_id: '13835'
author:
- first_name: A.
  full_name: Scholle, A.
  last_name: Scholle
- first_name: S.
  full_name: Greulich-Weber, S.
  last_name: Greulich-Weber
- first_name: Donat Josef
  full_name: As, Donat Josef
  id: '14'
  last_name: As
  orcid: 0000-0003-1121-3565
- first_name: Ch.
  full_name: Mietze, Ch.
  last_name: Mietze
- first_name: N. T.
  full_name: Son, N. T.
  last_name: Son
- first_name: C.
  full_name: Hemmingsson, C.
  last_name: Hemmingsson
- first_name: B.
  full_name: Monemar, B.
  last_name: Monemar
- first_name: E.
  full_name: Janzén, E.
  last_name: Janzén
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- 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: Scholle A, Greulich-Weber S, As DJ, et al. Magnetic characterization of conductance
    electrons in GaN. <i>physica status solidi (b)</i>. 2010;247(7):1728-1731. doi:<a
    href="https://doi.org/10.1002/pssb.200983582">10.1002/pssb.200983582</a>
  apa: Scholle, A., Greulich-Weber, S., As, D. J., Mietze, Ch., Son, N. T., Hemmingsson,
    C., Monemar, B., Janzén, E., Gerstmann, U., Sanna, S., Rauls, E., &#38; Schmidt,
    W. G. (2010). Magnetic characterization of conductance electrons in GaN. <i>Physica
    Status Solidi (b)</i>, <i>247</i>(7), 1728–1731. <a href="https://doi.org/10.1002/pssb.200983582">https://doi.org/10.1002/pssb.200983582</a>
  bibtex: '@article{Scholle_Greulich-Weber_As_Mietze_Son_Hemmingsson_Monemar_Janzén_Gerstmann_Sanna_et
    al._2010, title={Magnetic characterization of conductance electrons in GaN}, volume={247},
    DOI={<a href="https://doi.org/10.1002/pssb.200983582">10.1002/pssb.200983582</a>},
    number={7}, journal={physica status solidi (b)}, author={Scholle, A. and Greulich-Weber,
    S. and As, Donat Josef and Mietze, Ch. and Son, N. T. and Hemmingsson, C. and
    Monemar, B. and Janzén, E. and Gerstmann, Uwe and Sanna, S. and et al.}, year={2010},
    pages={1728–1731} }'
  chicago: 'Scholle, A., S. Greulich-Weber, Donat Josef As, Ch. Mietze, N. T. Son,
    C. Hemmingsson, B. Monemar, et al. “Magnetic Characterization of Conductance Electrons
    in GaN.” <i>Physica Status Solidi (b)</i> 247, no. 7 (2010): 1728–31. <a href="https://doi.org/10.1002/pssb.200983582">https://doi.org/10.1002/pssb.200983582</a>.'
  ieee: 'A. Scholle <i>et al.</i>, “Magnetic characterization of conductance electrons
    in GaN,” <i>physica status solidi (b)</i>, vol. 247, no. 7, pp. 1728–1731, 2010,
    doi: <a href="https://doi.org/10.1002/pssb.200983582">10.1002/pssb.200983582</a>.'
  mla: Scholle, A., et al. “Magnetic Characterization of Conductance Electrons in
    GaN.” <i>Physica Status Solidi (b)</i>, vol. 247, no. 7, 2010, pp. 1728–31, doi:<a
    href="https://doi.org/10.1002/pssb.200983582">10.1002/pssb.200983582</a>.
  short: A. Scholle, S. Greulich-Weber, D.J. As, Ch. Mietze, N.T. Son, C. Hemmingsson,
    B. Monemar, E. Janzén, U. Gerstmann, S. Sanna, E. Rauls, W.G. Schmidt, Physica
    Status Solidi (b) 247 (2010) 1728–1731.
date_created: 2019-10-15T07:40:58Z
date_updated: 2025-12-16T07:46:59Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '284'
- _id: '790'
- _id: '35'
- _id: '230'
doi: 10.1002/pssb.200983582
funded_apc: '1'
intvolume: '       247'
issue: '7'
language:
- iso: eng
page: 1728-1731
publication: physica status solidi (b)
publication_identifier:
  issn:
  - 0370-1972
  - 1521-3951
publication_status: published
status: public
title: Magnetic characterization of conductance electrons in GaN
type: journal_article
user_id: '16199'
volume: 247
year: '2010'
...
---
_id: '13831'
author:
- first_name: E.
  full_name: Speiser, E.
  last_name: Speiser
- 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: C.
  full_name: Cobet, C.
  last_name: Cobet
- 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: W.
  full_name: Richter, W.
  last_name: Richter
- first_name: K.
  full_name: Fleischer, K.
  last_name: Fleischer
- first_name: J. F.
  full_name: McGilp, J. F.
  last_name: McGilp
- first_name: N.
  full_name: Esser, N.
  last_name: Esser
citation:
  ama: Speiser E, Chandola S, Hinrichs K, et al. Metal-insulator transition in Si(111)-(4 × 1)/(8 × 2)-In
    studied by optical spectroscopy. <i>physica status solidi (b)</i>. 2010;247(8):2033-2039.
    doi:<a href="https://doi.org/10.1002/pssb.200983961">10.1002/pssb.200983961</a>
  apa: Speiser, E., Chandola, S., Hinrichs, K., Gensch, M., Cobet, C., Wippermann,
    S., Schmidt, W. G., Bechstedt, F., Richter, W., Fleischer, K., McGilp, J. F.,
    &#38; Esser, N. (2010). Metal-insulator transition in Si(111)-(4 × 1)/(8 × 2)-In
    studied by optical spectroscopy. <i>Physica Status Solidi (b)</i>, <i>247</i>(8),
    2033–2039. <a href="https://doi.org/10.1002/pssb.200983961">https://doi.org/10.1002/pssb.200983961</a>
  bibtex: '@article{Speiser_Chandola_Hinrichs_Gensch_Cobet_Wippermann_Schmidt_Bechstedt_Richter_Fleischer_et
    al._2010, title={Metal-insulator transition in Si(111)-(4 × 1)/(8 × 2)-In studied
    by optical spectroscopy}, volume={247}, DOI={<a href="https://doi.org/10.1002/pssb.200983961">10.1002/pssb.200983961</a>},
    number={8}, journal={physica status solidi (b)}, author={Speiser, E. and Chandola,
    S. and Hinrichs, K. and Gensch, M. and Cobet, C. and Wippermann, S. and Schmidt,
    Wolf Gero and Bechstedt, F. and Richter, W. and Fleischer, K. and et al.}, year={2010},
    pages={2033–2039} }'
  chicago: 'Speiser, E., S. Chandola, K. Hinrichs, M. Gensch, C. Cobet, S. Wippermann,
    Wolf Gero Schmidt, et al. “Metal-Insulator Transition in Si(111)-(4 × 1)/(8 × 2)-In
    Studied by Optical Spectroscopy.” <i>Physica Status Solidi (b)</i> 247, no. 8
    (2010): 2033–39. <a href="https://doi.org/10.1002/pssb.200983961">https://doi.org/10.1002/pssb.200983961</a>.'
  ieee: 'E. Speiser <i>et al.</i>, “Metal-insulator transition in Si(111)-(4 × 1)/(8 × 2)-In
    studied by optical spectroscopy,” <i>physica status solidi (b)</i>, vol. 247,
    no. 8, pp. 2033–2039, 2010, doi: <a href="https://doi.org/10.1002/pssb.200983961">10.1002/pssb.200983961</a>.'
  mla: Speiser, E., et al. “Metal-Insulator Transition in Si(111)-(4 × 1)/(8 × 2)-In
    Studied by Optical Spectroscopy.” <i>Physica Status Solidi (b)</i>, vol. 247,
    no. 8, 2010, pp. 2033–39, doi:<a href="https://doi.org/10.1002/pssb.200983961">10.1002/pssb.200983961</a>.
  short: E. Speiser, S. Chandola, K. Hinrichs, M. Gensch, C. Cobet, S. Wippermann,
    W.G. Schmidt, F. Bechstedt, W. Richter, K. Fleischer, J.F. McGilp, N. Esser, Physica
    Status Solidi (b) 247 (2010) 2033–2039.
date_created: 2019-10-15T07:35:55Z
date_updated: 2025-12-16T07:48:40Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
doi: 10.1002/pssb.200983961
intvolume: '       247'
issue: '8'
language:
- iso: eng
page: 2033-2039
publication: physica status solidi (b)
publication_identifier:
  issn:
  - 0370-1972
  - 1521-3951
publication_status: published
status: public
title: Metal-insulator transition in Si(111)-(4 × 1)/(8 × 2)-In studied by optical
  spectroscopy
type: journal_article
user_id: '16199'
volume: 247
year: '2010'
...
---
_id: '13832'
author:
- first_name: C.
  full_name: Thierfelder, C.
  last_name: Thierfelder
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Thierfelder C, Schmidt WG. First-principles study of water adsorption and a
    high-density interfacial ice structure on(1×1)-O/Rh(111). <i>Physical Review B</i>.
    2010;82(11). doi:<a href="https://doi.org/10.1103/physrevb.82.115402">10.1103/physrevb.82.115402</a>
  apa: Thierfelder, C., &#38; Schmidt, W. G. (2010). First-principles study of water
    adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111). <i>Physical
    Review B</i>, <i>82</i>(11). <a href="https://doi.org/10.1103/physrevb.82.115402">https://doi.org/10.1103/physrevb.82.115402</a>
  bibtex: '@article{Thierfelder_Schmidt_2010, title={First-principles study of water
    adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111)}, volume={82},
    DOI={<a href="https://doi.org/10.1103/physrevb.82.115402">10.1103/physrevb.82.115402</a>},
    number={11}, journal={Physical Review B}, author={Thierfelder, C. and Schmidt,
    Wolf Gero}, year={2010} }'
  chicago: Thierfelder, C., and Wolf Gero Schmidt. “First-Principles Study of Water
    Adsorption and a High-Density Interfacial Ice Structure on(1×1)-O/Rh(111).” <i>Physical
    Review B</i> 82, no. 11 (2010). <a href="https://doi.org/10.1103/physrevb.82.115402">https://doi.org/10.1103/physrevb.82.115402</a>.
  ieee: 'C. Thierfelder and W. G. Schmidt, “First-principles study of water adsorption
    and a high-density interfacial ice structure on(1×1)-O/Rh(111),” <i>Physical Review
    B</i>, vol. 82, no. 11, 2010, doi: <a href="https://doi.org/10.1103/physrevb.82.115402">10.1103/physrevb.82.115402</a>.'
  mla: Thierfelder, C., and Wolf Gero Schmidt. “First-Principles Study of Water Adsorption
    and a High-Density Interfacial Ice Structure on(1×1)-O/Rh(111).” <i>Physical Review
    B</i>, vol. 82, no. 11, 2010, doi:<a href="https://doi.org/10.1103/physrevb.82.115402">10.1103/physrevb.82.115402</a>.
  short: C. Thierfelder, W.G. Schmidt, Physical Review B 82 (2010).
date_created: 2019-10-15T07:37:17Z
date_updated: 2025-12-16T07:48:16Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.82.115402
funded_apc: '1'
intvolume: '        82'
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: First-principles study of water adsorption and a high-density interfacial ice
  structure on(1×1)-O/Rh(111)
type: journal_article
user_id: '16199'
volume: 82
year: '2010'
...
---
_id: '13829'
author:
- first_name: A.V.
  full_name: Krivosheeva, A.V.
  last_name: Krivosheeva
- 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: Krivosheeva AV, Sanna S, Schmidt WG. First-principles investigation of CO adsorption
    on Pt/Ge(001)-(4×2). <i>Computational Materials Science</i>. 2010;49(4):895-898.
    doi:<a href="https://doi.org/10.1016/j.commatsci.2010.06.043">10.1016/j.commatsci.2010.06.043</a>
  apa: Krivosheeva, A. V., Sanna, S., &#38; Schmidt, W. G. (2010). First-principles
    investigation of CO adsorption on Pt/Ge(001)-(4×2). <i>Computational Materials
    Science</i>, <i>49</i>(4), 895–898. <a href="https://doi.org/10.1016/j.commatsci.2010.06.043">https://doi.org/10.1016/j.commatsci.2010.06.043</a>
  bibtex: '@article{Krivosheeva_Sanna_Schmidt_2010, title={First-principles investigation
    of CO adsorption on Pt/Ge(001)-(4×2)}, volume={49}, DOI={<a href="https://doi.org/10.1016/j.commatsci.2010.06.043">10.1016/j.commatsci.2010.06.043</a>},
    number={4}, journal={Computational Materials Science}, author={Krivosheeva, A.V.
    and Sanna, S. and Schmidt, Wolf Gero}, year={2010}, pages={895–898} }'
  chicago: 'Krivosheeva, A.V., S. Sanna, and Wolf Gero Schmidt. “First-Principles
    Investigation of CO Adsorption on Pt/Ge(001)-(4×2).” <i>Computational Materials
    Science</i> 49, no. 4 (2010): 895–98. <a href="https://doi.org/10.1016/j.commatsci.2010.06.043">https://doi.org/10.1016/j.commatsci.2010.06.043</a>.'
  ieee: 'A. V. Krivosheeva, S. Sanna, and W. G. Schmidt, “First-principles investigation
    of CO adsorption on Pt/Ge(001)-(4×2),” <i>Computational Materials Science</i>,
    vol. 49, no. 4, pp. 895–898, 2010, doi: <a href="https://doi.org/10.1016/j.commatsci.2010.06.043">10.1016/j.commatsci.2010.06.043</a>.'
  mla: Krivosheeva, A. V., et al. “First-Principles Investigation of CO Adsorption
    on Pt/Ge(001)-(4×2).” <i>Computational Materials Science</i>, vol. 49, no. 4,
    2010, pp. 895–98, doi:<a href="https://doi.org/10.1016/j.commatsci.2010.06.043">10.1016/j.commatsci.2010.06.043</a>.
  short: A.V. Krivosheeva, S. Sanna, W.G. Schmidt, Computational Materials Science
    49 (2010) 895–898.
date_created: 2019-10-15T07:32:45Z
date_updated: 2025-12-16T07:49:36Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1016/j.commatsci.2010.06.043
funded_apc: '1'
intvolume: '        49'
issue: '4'
language:
- iso: eng
page: 895-898
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Computational Materials Science
publication_identifier:
  issn:
  - 0927-0256
publication_status: published
status: public
title: First-principles investigation of CO adsorption on Pt/Ge(001)-(4×2)
type: journal_article
user_id: '16199'
volume: 49
year: '2010'
...
---
_id: '13827'
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
citation:
  ama: Wippermann S, Schmidt WG. Entropy Explains Metal-Insulator Transition of the
    Si(111)-In Nanowire Array. <i>Physical Review Letters</i>. 2010;105(12). doi:<a
    href="https://doi.org/10.1103/physrevlett.105.126102">10.1103/physrevlett.105.126102</a>
  apa: Wippermann, S., &#38; Schmidt, W. G. (2010). Entropy Explains Metal-Insulator
    Transition of the Si(111)-In Nanowire Array. <i>Physical Review Letters</i>, <i>105</i>(12).
    <a href="https://doi.org/10.1103/physrevlett.105.126102">https://doi.org/10.1103/physrevlett.105.126102</a>
  bibtex: '@article{Wippermann_Schmidt_2010, title={Entropy Explains Metal-Insulator
    Transition of the Si(111)-In Nanowire Array}, volume={105}, DOI={<a href="https://doi.org/10.1103/physrevlett.105.126102">10.1103/physrevlett.105.126102</a>},
    number={12}, journal={Physical Review Letters}, author={Wippermann, S. and Schmidt,
    Wolf Gero}, year={2010} }'
  chicago: Wippermann, S., and Wolf Gero Schmidt. “Entropy Explains Metal-Insulator
    Transition of the Si(111)-In Nanowire Array.” <i>Physical Review Letters</i> 105,
    no. 12 (2010). <a href="https://doi.org/10.1103/physrevlett.105.126102">https://doi.org/10.1103/physrevlett.105.126102</a>.
  ieee: 'S. Wippermann and W. G. Schmidt, “Entropy Explains Metal-Insulator Transition
    of the Si(111)-In Nanowire Array,” <i>Physical Review Letters</i>, vol. 105, no.
    12, 2010, doi: <a href="https://doi.org/10.1103/physrevlett.105.126102">10.1103/physrevlett.105.126102</a>.'
  mla: Wippermann, S., and Wolf Gero Schmidt. “Entropy Explains Metal-Insulator Transition
    of the Si(111)-In Nanowire Array.” <i>Physical Review Letters</i>, vol. 105, no.
    12, 2010, doi:<a href="https://doi.org/10.1103/physrevlett.105.126102">10.1103/physrevlett.105.126102</a>.
  short: S. Wippermann, W.G. Schmidt, Physical Review Letters 105 (2010).
date_created: 2019-10-15T07:25:24Z
date_updated: 2025-12-16T07:50:18Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevlett.105.126102
funded_apc: '1'
intvolume: '       105'
issue: '12'
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: Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array
type: journal_article
user_id: '16199'
volume: 105
year: '2010'
...
---
_id: '13828'
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. Defects
    in carbon implanted silicon calculated by classical potentials and first-principles
    methods. <i>Physical Review B</i>. 2010;82(9). doi:<a href="https://doi.org/10.1103/physrevb.82.094110">10.1103/physrevb.82.094110</a>
  apa: Zirkelbach, F., Stritzker, B., Nordlund, K., Lindner, J. K. N., Schmidt, W.
    G., &#38; Rauls, E. (2010). Defects in carbon implanted silicon calculated by
    classical potentials and first-principles methods. <i>Physical Review B</i>, <i>82</i>(9).
    <a href="https://doi.org/10.1103/physrevb.82.094110">https://doi.org/10.1103/physrevb.82.094110</a>
  bibtex: '@article{Zirkelbach_Stritzker_Nordlund_Lindner_Schmidt_Rauls_2010, title={Defects
    in carbon implanted silicon calculated by classical potentials and first-principles
    methods}, volume={82}, DOI={<a href="https://doi.org/10.1103/physrevb.82.094110">10.1103/physrevb.82.094110</a>},
    number={9}, 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={2010} }'
  chicago: Zirkelbach, F., B. Stritzker, K. Nordlund, J. K. N. Lindner, Wolf Gero
    Schmidt, and E. Rauls. “Defects in Carbon Implanted Silicon Calculated by Classical
    Potentials and First-Principles Methods.” <i>Physical Review B</i> 82, no. 9 (2010).
    <a href="https://doi.org/10.1103/physrevb.82.094110">https://doi.org/10.1103/physrevb.82.094110</a>.
  ieee: 'F. Zirkelbach, B. Stritzker, K. Nordlund, J. K. N. Lindner, W. G. Schmidt,
    and E. Rauls, “Defects in carbon implanted silicon calculated by classical potentials
    and first-principles methods,” <i>Physical Review B</i>, vol. 82, no. 9, 2010,
    doi: <a href="https://doi.org/10.1103/physrevb.82.094110">10.1103/physrevb.82.094110</a>.'
  mla: Zirkelbach, F., et al. “Defects in Carbon Implanted Silicon Calculated by Classical
    Potentials and First-Principles Methods.” <i>Physical Review B</i>, vol. 82, no.
    9, 2010, doi:<a href="https://doi.org/10.1103/physrevb.82.094110">10.1103/physrevb.82.094110</a>.
  short: F. Zirkelbach, B. Stritzker, K. Nordlund, J.K.N. Lindner, W.G. Schmidt, E.
    Rauls, Physical Review B 82 (2010).
date_created: 2019-10-15T07:28:11Z
date_updated: 2025-12-16T07:49:57Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
doi: 10.1103/physrevb.82.094110
funded_apc: '1'
intvolume: '        82'
issue: '9'
language:
- iso: eng
publication: Physical Review B
publication_identifier:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: Defects in carbon implanted silicon calculated by classical potentials and
  first-principles methods
type: journal_article
user_id: '16199'
volume: 82
year: '2010'
...
---
_id: '13833'
author:
- first_name: Simone
  full_name: Sanna, Simone
  last_name: Sanna
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Sanna S, Schmidt WG. Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory.
    <i>Physical Review B</i>. 2010;81(21). doi:<a href="https://doi.org/10.1103/physrevb.81.214116">10.1103/physrevb.81.214116</a>
  apa: Sanna, S., &#38; Schmidt, W. G. (2010). Lithium niobateX-cut,Y-cut, andZ-cut
    surfaces fromab initiotheory. <i>Physical Review B</i>, <i>81</i>(21). <a href="https://doi.org/10.1103/physrevb.81.214116">https://doi.org/10.1103/physrevb.81.214116</a>
  bibtex: '@article{Sanna_Schmidt_2010, title={Lithium niobateX-cut,Y-cut, andZ-cut
    surfaces fromab initiotheory}, volume={81}, DOI={<a href="https://doi.org/10.1103/physrevb.81.214116">10.1103/physrevb.81.214116</a>},
    number={21}, journal={Physical Review B}, author={Sanna, Simone and Schmidt, Wolf
    Gero}, year={2010} }'
  chicago: Sanna, Simone, and Wolf Gero Schmidt. “Lithium NiobateX-Cut,Y-Cut, AndZ-Cut
    Surfaces Fromab Initiotheory.” <i>Physical Review B</i> 81, no. 21 (2010). <a
    href="https://doi.org/10.1103/physrevb.81.214116">https://doi.org/10.1103/physrevb.81.214116</a>.
  ieee: 'S. Sanna and W. G. Schmidt, “Lithium niobateX-cut,Y-cut, andZ-cut surfaces
    fromab initiotheory,” <i>Physical Review B</i>, vol. 81, no. 21, 2010, doi: <a
    href="https://doi.org/10.1103/physrevb.81.214116">10.1103/physrevb.81.214116</a>.'
  mla: Sanna, Simone, and Wolf Gero Schmidt. “Lithium NiobateX-Cut,Y-Cut, AndZ-Cut
    Surfaces Fromab Initiotheory.” <i>Physical Review B</i>, vol. 81, no. 21, 2010,
    doi:<a href="https://doi.org/10.1103/physrevb.81.214116">10.1103/physrevb.81.214116</a>.
  short: S. Sanna, W.G. Schmidt, Physical Review B 81 (2010).
date_created: 2019-10-15T07:38:39Z
date_updated: 2025-12-16T07:47:47Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.81.214116
funded_apc: '1'
intvolume: '        81'
issue: '21'
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: Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory
type: journal_article
user_id: '16199'
volume: 81
year: '2010'
...
---
_id: '13830'
author:
- first_name: E.
  full_name: Rauls, E.
  last_name: Rauls
- first_name: J.
  full_name: Wiebe, J.
  last_name: Wiebe
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Rauls E, Wiebe J, Schmidt WG. Understanding the cubic AlN growth plane from
    first principles. <i>Journal of Crystal Growth</i>. 2010;312:2892-2895. doi:<a
    href="https://doi.org/10.1016/j.jcrysgro.2010.07.027">10.1016/j.jcrysgro.2010.07.027</a>
  apa: Rauls, E., Wiebe, J., &#38; Schmidt, W. G. (2010). Understanding the cubic
    AlN growth plane from first principles. <i>Journal of Crystal Growth</i>, <i>312</i>,
    2892–2895. <a href="https://doi.org/10.1016/j.jcrysgro.2010.07.027">https://doi.org/10.1016/j.jcrysgro.2010.07.027</a>
  bibtex: '@article{Rauls_Wiebe_Schmidt_2010, title={Understanding the cubic AlN growth
    plane from first principles}, volume={312}, DOI={<a href="https://doi.org/10.1016/j.jcrysgro.2010.07.027">10.1016/j.jcrysgro.2010.07.027</a>},
    journal={Journal of Crystal Growth}, author={Rauls, E. and Wiebe, J. and Schmidt,
    Wolf Gero}, year={2010}, pages={2892–2895} }'
  chicago: 'Rauls, E., J. Wiebe, and Wolf Gero Schmidt. “Understanding the Cubic AlN
    Growth Plane from First Principles.” <i>Journal of Crystal Growth</i> 312 (2010):
    2892–95. <a href="https://doi.org/10.1016/j.jcrysgro.2010.07.027">https://doi.org/10.1016/j.jcrysgro.2010.07.027</a>.'
  ieee: 'E. Rauls, J. Wiebe, and W. G. Schmidt, “Understanding the cubic AlN growth
    plane from first principles,” <i>Journal of Crystal Growth</i>, vol. 312, pp.
    2892–2895, 2010, doi: <a href="https://doi.org/10.1016/j.jcrysgro.2010.07.027">10.1016/j.jcrysgro.2010.07.027</a>.'
  mla: Rauls, E., et al. “Understanding the Cubic AlN Growth Plane from First Principles.”
    <i>Journal of Crystal Growth</i>, vol. 312, 2010, pp. 2892–95, doi:<a href="https://doi.org/10.1016/j.jcrysgro.2010.07.027">10.1016/j.jcrysgro.2010.07.027</a>.
  short: E. Rauls, J. Wiebe, W.G. Schmidt, Journal of Crystal Growth 312 (2010) 2892–2895.
date_created: 2019-10-15T07:34:48Z
date_updated: 2025-12-16T07:49:01Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
doi: 10.1016/j.jcrysgro.2010.07.027
funded_apc: '1'
intvolume: '       312'
language:
- iso: eng
page: 2892-2895
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Crystal Growth
publication_identifier:
  issn:
  - 0022-0248
publication_status: published
status: public
title: Understanding the cubic AlN growth plane from first principles
type: journal_article
user_id: '16199'
volume: 312
year: '2010'
...
---
_id: '13834'
author:
- first_name: Simone
  full_name: Sanna, Simone
  last_name: Sanna
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Sanna S, Schmidt WG. GaN/LiNbO3 (0001) interface formation calculated from
    first-principles. <i>Applied Surface Science</i>. 2010;256:5740-5743. doi:<a href="https://doi.org/10.1016/j.apsusc.2010.03.098">10.1016/j.apsusc.2010.03.098</a>
  apa: Sanna, S., &#38; Schmidt, W. G. (2010). GaN/LiNbO3 (0001) interface formation
    calculated from first-principles. <i>Applied Surface Science</i>, <i>256</i>,
    5740–5743. <a href="https://doi.org/10.1016/j.apsusc.2010.03.098">https://doi.org/10.1016/j.apsusc.2010.03.098</a>
  bibtex: '@article{Sanna_Schmidt_2010, title={GaN/LiNbO3 (0001) interface formation
    calculated from first-principles}, volume={256}, DOI={<a href="https://doi.org/10.1016/j.apsusc.2010.03.098">10.1016/j.apsusc.2010.03.098</a>},
    journal={Applied Surface Science}, author={Sanna, Simone and Schmidt, Wolf Gero},
    year={2010}, pages={5740–5743} }'
  chicago: 'Sanna, Simone, and Wolf Gero Schmidt. “GaN/LiNbO3 (0001) Interface Formation
    Calculated from First-Principles.” <i>Applied Surface Science</i> 256 (2010):
    5740–43. <a href="https://doi.org/10.1016/j.apsusc.2010.03.098">https://doi.org/10.1016/j.apsusc.2010.03.098</a>.'
  ieee: 'S. Sanna and W. G. Schmidt, “GaN/LiNbO3 (0001) interface formation calculated
    from first-principles,” <i>Applied Surface Science</i>, vol. 256, pp. 5740–5743,
    2010, doi: <a href="https://doi.org/10.1016/j.apsusc.2010.03.098">10.1016/j.apsusc.2010.03.098</a>.'
  mla: Sanna, Simone, and Wolf Gero Schmidt. “GaN/LiNbO3 (0001) Interface Formation
    Calculated from First-Principles.” <i>Applied Surface Science</i>, vol. 256, 2010,
    pp. 5740–43, doi:<a href="https://doi.org/10.1016/j.apsusc.2010.03.098">10.1016/j.apsusc.2010.03.098</a>.
  short: S. Sanna, W.G. Schmidt, Applied Surface Science 256 (2010) 5740–5743.
date_created: 2019-10-15T07:40:10Z
date_updated: 2025-12-16T07:47:24Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1016/j.apsusc.2010.03.098
funded_apc: '1'
intvolume: '       256'
language:
- iso: eng
page: 5740-5743
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Applied Surface Science
publication_identifier:
  issn:
  - 0169-4332
publication_status: published
status: public
title: GaN/LiNbO3 (0001) interface formation calculated from first-principles
type: journal_article
user_id: '16199'
volume: 256
year: '2010'
...
---
_id: '13826'
author:
- 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: Blankenburg S, Rauls E, Schmidt WG. Catalytic Action of a Cu(111) Surface on
    Tetraazaperopyrene Polymerization. <i>The Journal of Physical Chemistry Letters</i>.
    2010;1:3266-3270. doi:<a href="https://doi.org/10.1021/jz101389u">10.1021/jz101389u</a>
  apa: Blankenburg, S., Rauls, E., &#38; Schmidt, W. G. (2010). Catalytic Action of
    a Cu(111) Surface on Tetraazaperopyrene Polymerization. <i>The Journal of Physical
    Chemistry Letters</i>, <i>1</i>, 3266–3270. <a href="https://doi.org/10.1021/jz101389u">https://doi.org/10.1021/jz101389u</a>
  bibtex: '@article{Blankenburg_Rauls_Schmidt_2010, title={Catalytic Action of a Cu(111)
    Surface on Tetraazaperopyrene Polymerization}, volume={1}, DOI={<a href="https://doi.org/10.1021/jz101389u">10.1021/jz101389u</a>},
    journal={The Journal of Physical Chemistry Letters}, author={Blankenburg, S. and
    Rauls, E. and Schmidt, Wolf Gero}, year={2010}, pages={3266–3270} }'
  chicago: 'Blankenburg, S., E. Rauls, and Wolf Gero Schmidt. “Catalytic Action of
    a Cu(111) Surface on Tetraazaperopyrene Polymerization.” <i>The Journal of Physical
    Chemistry Letters</i> 1 (2010): 3266–70. <a href="https://doi.org/10.1021/jz101389u">https://doi.org/10.1021/jz101389u</a>.'
  ieee: 'S. Blankenburg, E. Rauls, and W. G. Schmidt, “Catalytic Action of a Cu(111)
    Surface on Tetraazaperopyrene Polymerization,” <i>The Journal of Physical Chemistry
    Letters</i>, vol. 1, pp. 3266–3270, 2010, doi: <a href="https://doi.org/10.1021/jz101389u">10.1021/jz101389u</a>.'
  mla: Blankenburg, S., et al. “Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene
    Polymerization.” <i>The Journal of Physical Chemistry Letters</i>, vol. 1, 2010,
    pp. 3266–70, doi:<a href="https://doi.org/10.1021/jz101389u">10.1021/jz101389u</a>.
  short: S. Blankenburg, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry
    Letters 1 (2010) 3266–3270.
date_created: 2019-10-15T07:24:15Z
date_updated: 2025-12-16T07:50:41Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1021/jz101389u
funded_apc: '1'
intvolume: '         1'
language:
- iso: eng
page: 3266-3270
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry Letters
publication_identifier:
  issn:
  - 1948-7185
publication_status: published
status: public
title: Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization
type: journal_article
user_id: '16199'
volume: 1
year: '2010'
...
---
_id: '15846'
author:
- first_name: Stefan
  full_name: Schumacher, Stefan
  id: '27271'
  last_name: Schumacher
  orcid: 0000-0003-4042-4951
- first_name: Ian
  full_name: Galbraith, Ian
  last_name: Galbraith
- first_name: Arvydas
  full_name: Ruseckas, Arvydas
  last_name: Ruseckas
- first_name: Graham A.
  full_name: Turnbull, Graham A.
  last_name: Turnbull
- first_name: Ifor D. W.
  full_name: Samuel, Ifor D. W.
  last_name: Samuel
citation:
  ama: 'Schumacher S, Galbraith I, Ruseckas A, Turnbull GA, Samuel IDW. Dynamics of
    photoexcitation and stimulated optical emission in conjugated polymers: A multiscale
    quantum-chemistry and Maxwell-Bloch-equations approach. <i>Physical Review B</i>.
    Published online 2010. doi:<a href="https://doi.org/10.1103/physrevb.81.245407">10.1103/physrevb.81.245407</a>'
  apa: 'Schumacher, S., Galbraith, I., Ruseckas, A., Turnbull, G. A., &#38; Samuel,
    I. D. W. (2010). Dynamics of photoexcitation and stimulated optical emission in
    conjugated polymers: A multiscale quantum-chemistry and Maxwell-Bloch-equations
    approach. <i>Physical Review B</i>. <a href="https://doi.org/10.1103/physrevb.81.245407">https://doi.org/10.1103/physrevb.81.245407</a>'
  bibtex: '@article{Schumacher_Galbraith_Ruseckas_Turnbull_Samuel_2010, title={Dynamics
    of photoexcitation and stimulated optical emission in conjugated polymers: A multiscale
    quantum-chemistry and Maxwell-Bloch-equations approach}, DOI={<a href="https://doi.org/10.1103/physrevb.81.245407">10.1103/physrevb.81.245407</a>},
    journal={Physical Review B}, author={Schumacher, Stefan and Galbraith, Ian and
    Ruseckas, Arvydas and Turnbull, Graham A. and Samuel, Ifor D. W.}, year={2010}
    }'
  chicago: 'Schumacher, Stefan, Ian Galbraith, Arvydas Ruseckas, Graham A. Turnbull,
    and Ifor D. W. Samuel. “Dynamics of Photoexcitation and Stimulated Optical Emission
    in Conjugated Polymers: A Multiscale Quantum-Chemistry and Maxwell-Bloch-Equations
    Approach.” <i>Physical Review B</i>, 2010. <a href="https://doi.org/10.1103/physrevb.81.245407">https://doi.org/10.1103/physrevb.81.245407</a>.'
  ieee: 'S. Schumacher, I. Galbraith, A. Ruseckas, G. A. Turnbull, and I. D. W. Samuel,
    “Dynamics of photoexcitation and stimulated optical emission in conjugated polymers:
    A multiscale quantum-chemistry and Maxwell-Bloch-equations approach,” <i>Physical
    Review B</i>, 2010, doi: <a href="https://doi.org/10.1103/physrevb.81.245407">10.1103/physrevb.81.245407</a>.'
  mla: 'Schumacher, Stefan, et al. “Dynamics of Photoexcitation and Stimulated Optical
    Emission in Conjugated Polymers: A Multiscale Quantum-Chemistry and Maxwell-Bloch-Equations
    Approach.” <i>Physical Review B</i>, 2010, doi:<a href="https://doi.org/10.1103/physrevb.81.245407">10.1103/physrevb.81.245407</a>.'
  short: S. Schumacher, I. Galbraith, A. Ruseckas, G.A. Turnbull, I.D.W. Samuel, Physical
    Review B (2010).
date_created: 2020-02-10T11:19:35Z
date_updated: 2025-12-16T08:02:49Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.81.245407
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: 'Dynamics of photoexcitation and stimulated optical emission in conjugated
  polymers: A multiscale quantum-chemistry and Maxwell-Bloch-equations approach'
type: journal_article
user_id: '16199'
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'
...
---
_id: '18549'
abstract:
- lang: eng
  text: We describe the software package SPEX, which allows first-principles calculations
    of quasiparticle and collective electronic excitations in solids using techniques
    from many-body perturbation theory. The implementation is based on the full-potential
    linearized augmented-plane-wave (FLAPW) method, which treats core and valence
    electrons on an equal footing and can be applied to a wide range of materials,
    including transition metals and rare earths. After a discussion of essential features
    that contribute to the high numerical efficiency of the code, we present illustrative
    results for quasiparticle band structures calculated within the GW approximation
    for the electronic self-energy, electron-energy-loss spectra with inter- and intraband
    transitions as well as local-field effects, and spin-wave spectra of itinerant
    ferromagnets. In all cases the inclusion of many-body correlation terms leads
    to very good quantitative agreement with experimental spectroscopies.
author:
- first_name: Arno
  full_name: Schindlmayr, Arno
  id: '458'
  last_name: Schindlmayr
  orcid: 0000-0002-4855-071X
- first_name: Christoph
  full_name: Friedrich, Christoph
  last_name: Friedrich
- first_name: Ersoy
  full_name: Şaşıoğlu, Ersoy
  last_name: Şaşıoğlu
- first_name: Stefan
  full_name: Blügel, Stefan
  last_name: Blügel
citation:
  ama: 'Schindlmayr A, Friedrich C, Şaşıoğlu E, Blügel S. First-principles calculation
    of electronic excitations in solids with SPEX. In: Dolg FM, ed. <i>Modern and
    Universal First-Principles Methods for Many-Electron Systems in Chemistry and
    Physics</i>. Vol 3. Progress in Physical Chemistry. Oldenbourg; 2010:67-78. doi:<a
    href="https://doi.org/10.1524/9783486711639.67">10.1524/9783486711639.67</a>'
  apa: Schindlmayr, A., Friedrich, C., Şaşıoğlu, E., &#38; Blügel, S. (2010). First-principles
    calculation of electronic excitations in solids with SPEX. In F. M. Dolg (Ed.),
    <i>Modern and Universal First-Principles Methods for Many-Electron Systems in
    Chemistry and Physics</i> (Vol. 3, pp. 67–78). Oldenbourg. <a href="https://doi.org/10.1524/9783486711639.67">https://doi.org/10.1524/9783486711639.67</a>
  bibtex: '@inbook{Schindlmayr_Friedrich_Şaşıoğlu_Blügel_2010, place={München}, series={Progress
    in Physical Chemistry}, title={First-principles calculation of electronic excitations
    in solids with SPEX}, volume={3}, DOI={<a href="https://doi.org/10.1524/9783486711639.67">10.1524/9783486711639.67</a>},
    booktitle={Modern and Universal First-Principles Methods for Many-Electron Systems
    in Chemistry and Physics}, publisher={Oldenbourg}, author={Schindlmayr, Arno and
    Friedrich, Christoph and Şaşıoğlu, Ersoy and Blügel, Stefan}, editor={Dolg, Franz
    Michael}, year={2010}, pages={67–78}, collection={Progress in Physical Chemistry}
    }'
  chicago: 'Schindlmayr, Arno, Christoph Friedrich, Ersoy Şaşıoğlu, and Stefan Blügel.
    “First-Principles Calculation of Electronic Excitations in Solids with SPEX.”
    In <i>Modern and Universal First-Principles Methods for Many-Electron Systems
    in Chemistry and Physics</i>, edited by Franz Michael Dolg, 3:67–78. Progress
    in Physical Chemistry. München: Oldenbourg, 2010. <a href="https://doi.org/10.1524/9783486711639.67">https://doi.org/10.1524/9783486711639.67</a>.'
  ieee: 'A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, and S. Blügel, “First-principles
    calculation of electronic excitations in solids with SPEX,” in <i>Modern and Universal
    First-Principles Methods for Many-Electron Systems in Chemistry and Physics</i>,
    vol. 3, F. M. Dolg, Ed. München: Oldenbourg, 2010, pp. 67–78.'
  mla: Schindlmayr, Arno, et al. “First-Principles Calculation of Electronic Excitations
    in Solids with SPEX.” <i>Modern and Universal First-Principles Methods for Many-Electron
    Systems in Chemistry and Physics</i>, edited by Franz Michael Dolg, vol. 3, Oldenbourg,
    2010, pp. 67–78, doi:<a href="https://doi.org/10.1524/9783486711639.67">10.1524/9783486711639.67</a>.
  short: 'A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, S. Blügel, in: F.M. Dolg (Ed.),
    Modern and Universal First-Principles Methods for Many-Electron Systems in Chemistry
    and Physics, Oldenbourg, München, 2010, pp. 67–78.'
date_created: 2020-08-28T11:03:04Z
date_updated: 2025-12-16T08:09:01Z
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1524/9783486711639.67
editor:
- first_name: Franz Michael
  full_name: Dolg, Franz Michael
  last_name: Dolg
intvolume: '         3'
language:
- iso: eng
page: 67-78
place: München
publication: Modern and Universal First-Principles Methods for Many-Electron Systems
  in Chemistry and Physics
publication_identifier:
  eisbn:
  - 978-3-486-71163-9
  isbn:
  - 978-3-486-59827-8
publication_status: published
publisher: Oldenbourg
quality_controlled: '1'
series_title: Progress in Physical Chemistry
status: public
title: First-principles calculation of electronic excitations in solids with SPEX
type: book_chapter
user_id: '16199'
volume: 3
year: '2010'
...
---
_id: '18560'
abstract:
- lang: eng
  text: We present a computational scheme to study spin excitations in magnetic materials
    from first principles. The central quantity is the transverse spin susceptibility,
    from which the complete excitation spectrum, including single-particle spin-flip
    Stoner excitations and collective spin-wave modes, can be obtained. The susceptibility
    is derived from many-body perturbation theory and includes dynamic correlation
    through a summation over ladder diagrams that describe the coupling of electrons
    and holes with opposite spins. In contrast to earlier studies, we do not use a
    model potential with adjustable parameters for the electron-hole interaction but
    employ the random-phase approximation. To reduce the numerical cost for the calculation
    of the four-point scattering matrix we perform a projection onto maximally localized
    Wannier functions, which allows us to truncate the matrix efficiently by exploiting
    the short spatial range of electronic correlation in the partially filled d or
    f orbitals. Our implementation is based on the full-potential linearized augmented-plane-wave
    method. Starting from a ground-state calculation within the local-spin-density
    approximation (LSDA), we first analyze the matrix elements of the screened Coulomb
    potential in the Wannier basis for the 3d transition-metal series. In particular,
    we discuss the differences between a constrained nonmagnetic and a proper spin-polarized
    treatment for the ferromagnets Fe, Co, and Ni. The spectrum of single-particle
    and collective spin excitations in fcc Ni is then studied in detail. The calculated
    spin-wave dispersion is in good overall agreement with experimental data and contains
    both an acoustic and an optical branch for intermediate wave vectors along the
    [100] direction. In addition, we find evidence for a similar double-peak structure
    in the spectral function along the [111] direction. To investigate the influence
    of static correlation we finally consider LSDA+U as an alternative starting point
    and show that, together with an improved description of the Fermi surface, it
    yields a more accurate quantitative value for the spin-wave stiffness constant,
    which is overestimated in the LSDA.
article_number: '054434'
article_type: original
author:
- first_name: Ersoy
  full_name: Şaşıoğlu, Ersoy
  last_name: Şaşıoğlu
- first_name: Arno
  full_name: Schindlmayr, Arno
  id: '458'
  last_name: Schindlmayr
  orcid: 0000-0002-4855-071X
- first_name: Christoph
  full_name: Friedrich, Christoph
  last_name: Friedrich
- first_name: Frank
  full_name: Freimuth, Frank
  last_name: Freimuth
- first_name: Stefan
  full_name: Blügel, Stefan
  last_name: Blügel
citation:
  ama: Şaşıoğlu E, Schindlmayr A, Friedrich C, Freimuth F, Blügel S. Wannier-function
    approach to spin excitations in solids. <i>Physical Review B</i>. 2010;81(5).
    doi:<a href="https://doi.org/10.1103/PhysRevB.81.054434">10.1103/PhysRevB.81.054434</a>
  apa: Şaşıoğlu, E., Schindlmayr, A., Friedrich, C., Freimuth, F., &#38; Blügel, S.
    (2010). Wannier-function approach to spin excitations in solids. <i>Physical Review
    B</i>, <i>81</i>(5), Article 054434. <a href="https://doi.org/10.1103/PhysRevB.81.054434">https://doi.org/10.1103/PhysRevB.81.054434</a>
  bibtex: '@article{Şaşıoğlu_Schindlmayr_Friedrich_Freimuth_Blügel_2010, title={Wannier-function
    approach to spin excitations in solids}, volume={81}, DOI={<a href="https://doi.org/10.1103/PhysRevB.81.054434">10.1103/PhysRevB.81.054434</a>},
    number={5054434}, journal={Physical Review B}, publisher={American Physical Society},
    author={Şaşıoğlu, Ersoy and Schindlmayr, Arno and Friedrich, Christoph and Freimuth,
    Frank and Blügel, Stefan}, year={2010} }'
  chicago: Şaşıoğlu, Ersoy, Arno Schindlmayr, Christoph Friedrich, Frank Freimuth,
    and Stefan Blügel. “Wannier-Function Approach to Spin Excitations in Solids.”
    <i>Physical Review B</i> 81, no. 5 (2010). <a href="https://doi.org/10.1103/PhysRevB.81.054434">https://doi.org/10.1103/PhysRevB.81.054434</a>.
  ieee: 'E. Şaşıoğlu, A. Schindlmayr, C. Friedrich, F. Freimuth, and S. Blügel, “Wannier-function
    approach to spin excitations in solids,” <i>Physical Review B</i>, vol. 81, no.
    5, Art. no. 054434, 2010, doi: <a href="https://doi.org/10.1103/PhysRevB.81.054434">10.1103/PhysRevB.81.054434</a>.'
  mla: Şaşıoğlu, Ersoy, et al. “Wannier-Function Approach to Spin Excitations in Solids.”
    <i>Physical Review B</i>, vol. 81, no. 5, 054434, American Physical Society, 2010,
    doi:<a href="https://doi.org/10.1103/PhysRevB.81.054434">10.1103/PhysRevB.81.054434</a>.
  short: E. Şaşıoğlu, A. Schindlmayr, C. Friedrich, F. Freimuth, S. Blügel, Physical
    Review B 81 (2010).
date_created: 2020-08-28T11:31:26Z
date_updated: 2025-12-16T11:09:51Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1103/PhysRevB.81.054434
external_id:
  arxiv:
  - '1002.4897'
  isi:
  - '000274998000084'
file:
- access_level: open_access
  content_type: application/pdf
  creator: schindlm
  date_created: 2020-08-28T11:33:17Z
  date_updated: 2020-08-30T15:06:10Z
  description: © 2010 American Physical Society
  file_id: '18561'
  file_name: PhysRevB.81.054434.pdf
  file_size: 711970
  relation: main_file
  title: Wannier-function approach to spin excitations in solids
file_date_updated: 2020-08-30T15:06:10Z
has_accepted_license: '1'
intvolume: '        81'
isi: '1'
issue: '5'
language:
- iso: eng
oa: '1'
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: Wannier-function approach to spin excitations in solids
type: journal_article
user_id: '16199'
volume: 81
year: '2010'
...
---
_id: '18557'
abstract:
- lang: eng
  text: We describe the software package SPEX, which allows first-principles calculations
    of quasiparticle and collective electronic excitations in solids using techniques
    from many-body perturbation theory. The implementation is based on the full-potential
    linearized augmented-plane-wave (FLAPW) method, which treats core and valence
    electrons on an equal footing and can be applied to a wide range of materials,
    including transition metals and rare earths. After a discussion of essential features
    that contribute to the high numerical efficiency of the code, we present illustrative
    results for quasiparticle band structures calculated within the GW approximation
    for the electronic self-energy, electron-energy-loss spectra with inter- and intraband
    transitions as well as local-field effects, and spin-wave spectra of itinerant
    ferromagnets. In all cases the inclusion of many-body correlation terms leads
    to very good quantitative agreement with experimental spectroscopies.
article_type: original
author:
- first_name: Arno
  full_name: Schindlmayr, Arno
  id: '458'
  last_name: Schindlmayr
  orcid: 0000-0002-4855-071X
- first_name: Christoph
  full_name: Friedrich, Christoph
  last_name: Friedrich
- first_name: Ersoy
  full_name: Şaşıoğlu, Ersoy
  last_name: Şaşıoğlu
- first_name: Stefan
  full_name: Blügel, Stefan
  last_name: Blügel
citation:
  ama: Schindlmayr A, Friedrich C, Şaşıoğlu E, Blügel S. First-principles calculation
    of electronic excitations in solids with SPEX. <i>Zeitschrift für Physikalische
    Chemie</i>. 2010;224(3-4):357-368. doi:<a href="https://doi.org/10.1524/zpch.2010.6110">10.1524/zpch.2010.6110</a>
  apa: Schindlmayr, A., Friedrich, C., Şaşıoğlu, E., &#38; Blügel, S. (2010). First-principles
    calculation of electronic excitations in solids with SPEX. <i>Zeitschrift Für
    Physikalische Chemie</i>, <i>224</i>(3–4), 357–368. <a href="https://doi.org/10.1524/zpch.2010.6110">https://doi.org/10.1524/zpch.2010.6110</a>
  bibtex: '@article{Schindlmayr_Friedrich_Şaşıoğlu_Blügel_2010, title={First-principles
    calculation of electronic excitations in solids with SPEX}, volume={224}, DOI={<a
    href="https://doi.org/10.1524/zpch.2010.6110">10.1524/zpch.2010.6110</a>}, number={3–4},
    journal={Zeitschrift für Physikalische Chemie}, publisher={Oldenbourg}, author={Schindlmayr,
    Arno and Friedrich, Christoph and Şaşıoğlu, Ersoy and Blügel, Stefan}, year={2010},
    pages={357–368} }'
  chicago: 'Schindlmayr, Arno, Christoph Friedrich, Ersoy Şaşıoğlu, and Stefan Blügel.
    “First-Principles Calculation of Electronic Excitations in Solids with SPEX.”
    <i>Zeitschrift Für Physikalische Chemie</i> 224, no. 3–4 (2010): 357–68. <a href="https://doi.org/10.1524/zpch.2010.6110">https://doi.org/10.1524/zpch.2010.6110</a>.'
  ieee: 'A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, and S. Blügel, “First-principles
    calculation of electronic excitations in solids with SPEX,” <i>Zeitschrift für
    Physikalische Chemie</i>, vol. 224, no. 3–4, pp. 357–368, 2010, doi: <a href="https://doi.org/10.1524/zpch.2010.6110">10.1524/zpch.2010.6110</a>.'
  mla: Schindlmayr, Arno, et al. “First-Principles Calculation of Electronic Excitations
    in Solids with SPEX.” <i>Zeitschrift Für Physikalische Chemie</i>, vol. 224, no.
    3–4, Oldenbourg, 2010, pp. 357–68, doi:<a href="https://doi.org/10.1524/zpch.2010.6110">10.1524/zpch.2010.6110</a>.
  short: A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, S. Blügel, Zeitschrift Für Physikalische
    Chemie 224 (2010) 357–368.
date_created: 2020-08-28T11:20:50Z
date_updated: 2025-12-16T11:09:01Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1524/zpch.2010.6110
external_id:
  arxiv:
  - '1110.1596'
  isi:
  - '000281124800006'
file:
- access_level: closed
  content_type: application/pdf
  creator: schindlm
  date_created: 2020-08-28T14:34:10Z
  date_updated: 2020-08-30T15:04:39Z
  description: © 2010 Oldenbourg Wissenschaftsverlag, München
  file_id: '18581'
  file_name: zpch.2010.6110.pdf
  file_size: 912086
  relation: main_file
  title: First-principles calculation of electronic excitations in solids with SPEX
file_date_updated: 2020-08-30T15:04:39Z
has_accepted_license: '1'
intvolume: '       224'
isi: '1'
issue: 3-4
language:
- iso: eng
page: 357-368
publication: Zeitschrift für Physikalische Chemie
publication_identifier:
  eissn:
  - 2196-7156
  issn:
  - 0942-9352
publication_status: published
publisher: Oldenbourg
quality_controlled: '1'
status: public
title: First-principles calculation of electronic excitations in solids with SPEX
type: journal_article
user_id: '16199'
volume: 224
year: '2010'
...