---
_id: '54865'
article_number: '076201'
author:
- first_name: Marvin
  full_name: Krenz, Marvin
  id: '52309'
  last_name: Krenz
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Krenz M, Gerstmann U, Schmidt WG. Defect-Assisted Exciton Transfer across the
    Tetracene-Si(111):H Interface. <i>Physical Review Letters</i>. 2024;132(7). doi:<a
    href="https://doi.org/10.1103/physrevlett.132.076201">10.1103/physrevlett.132.076201</a>
  apa: Krenz, M., Gerstmann, U., &#38; Schmidt, W. G. (2024). Defect-Assisted Exciton
    Transfer across the Tetracene-Si(111):H Interface. <i>Physical Review Letters</i>,
    <i>132</i>(7), Article 076201. <a href="https://doi.org/10.1103/physrevlett.132.076201">https://doi.org/10.1103/physrevlett.132.076201</a>
  bibtex: '@article{Krenz_Gerstmann_Schmidt_2024, title={Defect-Assisted Exciton Transfer
    across the Tetracene-Si(111):H Interface}, volume={132}, DOI={<a href="https://doi.org/10.1103/physrevlett.132.076201">10.1103/physrevlett.132.076201</a>},
    number={7076201}, journal={Physical Review Letters}, publisher={American Physical
    Society (APS)}, author={Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero},
    year={2024} }'
  chicago: Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Defect-Assisted Exciton
    Transfer across the Tetracene-Si(111):H Interface.” <i>Physical Review Letters</i>
    132, no. 7 (2024). <a href="https://doi.org/10.1103/physrevlett.132.076201">https://doi.org/10.1103/physrevlett.132.076201</a>.
  ieee: 'M. Krenz, U. Gerstmann, and W. G. Schmidt, “Defect-Assisted Exciton Transfer
    across the Tetracene-Si(111):H Interface,” <i>Physical Review Letters</i>, vol.
    132, no. 7, Art. no. 076201, 2024, doi: <a href="https://doi.org/10.1103/physrevlett.132.076201">10.1103/physrevlett.132.076201</a>.'
  mla: Krenz, Marvin, et al. “Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H
    Interface.” <i>Physical Review Letters</i>, vol. 132, no. 7, 076201, American
    Physical Society (APS), 2024, doi:<a href="https://doi.org/10.1103/physrevlett.132.076201">10.1103/physrevlett.132.076201</a>.
  short: M. Krenz, U. Gerstmann, W.G. Schmidt, Physical Review Letters 132 (2024).
date_created: 2024-06-24T09:39:42Z
date_updated: 2025-12-05T13:38:22Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '429'
- _id: '27'
- _id: '230'
- _id: '35'
doi: 10.1103/physrevlett.132.076201
intvolume: '       132'
issue: '7'
language:
- iso: eng
project:
- _id: '53'
  name: 'TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden
    Konzepten zu funktionellen Strukturen'
- _id: '54'
  name: 'TRR 142 - A: TRR 142 - Project Area A'
- _id: '55'
  name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '168'
  name: 'TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften
    von Lithiumniobat (B07*)'
- _id: '166'
  name: 'TRR 142 - A11: TRR 142 - Subproject A11'
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Physical Review Letters
publication_identifier:
  issn:
  - 0031-9007
  - 1079-7114
publication_status: published
publisher: American Physical Society (APS)
status: public
title: Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface
type: journal_article
user_id: '16199'
volume: 132
year: '2024'
...
---
_id: '37711'
abstract:
- lang: eng
  text: <jats:title>Abstract</jats:title><jats:p>Polarons influence decisively the
    performance of lithium niobate for optical applications. In this work, the formation
    of (defect) bound polarons in lithium niobate is studied by ab initio molecular
    dynamics. The calculations show a broad scatter of polaron formation times. Rising
    temperature increases the share of trajectories with long formation times, which
    leads to an overall increase of the average formation time with temperature. However,
    even at elevated temperatures, the average formation time does not exceed the
    value of 100 femtoseconds, i.e., a value close to the time measured for free,
    i.e., self-trapped polarons. Analyzing individual trajectories, it is found that
    the time required for the structural relaxation of the polarons depends sensitively
    on the excitation of the lithium niobate high-frequency phonon modes and their
    phase relation.</jats:p>
author:
- first_name: Marvin
  full_name: Krenz, Marvin
  id: '52309'
  last_name: Krenz
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Krenz M, Gerstmann U, Schmidt WG. Bound polaron formation in lithium niobate
    from ab initio molecular dynamics. <i>Applied Physics A</i>. 2022;128:480. doi:<a
    href="https://doi.org/10.1007/s00339-022-05577-y">10.1007/s00339-022-05577-y</a>
  apa: Krenz, M., Gerstmann, U., &#38; Schmidt, W. G. (2022). Bound polaron formation
    in lithium niobate from ab initio molecular dynamics. <i>Applied Physics A</i>,
    <i>128</i>, 480. <a href="https://doi.org/10.1007/s00339-022-05577-y">https://doi.org/10.1007/s00339-022-05577-y</a>
  bibtex: '@article{Krenz_Gerstmann_Schmidt_2022, title={Bound polaron formation in
    lithium niobate from ab initio molecular dynamics}, volume={128}, DOI={<a href="https://doi.org/10.1007/s00339-022-05577-y">10.1007/s00339-022-05577-y</a>},
    journal={Applied Physics A}, publisher={Springer Science and Business Media LLC},
    author={Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2022},
    pages={480} }'
  chicago: 'Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Bound Polaron Formation
    in Lithium Niobate from Ab Initio Molecular Dynamics.” <i>Applied Physics A</i>
    128 (2022): 480. <a href="https://doi.org/10.1007/s00339-022-05577-y">https://doi.org/10.1007/s00339-022-05577-y</a>.'
  ieee: 'M. Krenz, U. Gerstmann, and W. G. Schmidt, “Bound polaron formation in lithium
    niobate from ab initio molecular dynamics,” <i>Applied Physics A</i>, vol. 128,
    p. 480, 2022, doi: <a href="https://doi.org/10.1007/s00339-022-05577-y">10.1007/s00339-022-05577-y</a>.'
  mla: Krenz, Marvin, et al. “Bound Polaron Formation in Lithium Niobate from Ab Initio
    Molecular Dynamics.” <i>Applied Physics A</i>, vol. 128, Springer Science and
    Business Media LLC, 2022, p. 480, doi:<a href="https://doi.org/10.1007/s00339-022-05577-y">10.1007/s00339-022-05577-y</a>.
  short: M. Krenz, U. Gerstmann, W.G. Schmidt, Applied Physics A 128 (2022) 480.
date_created: 2023-01-20T11:18:44Z
date_updated: 2023-04-21T11:06:37Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '790'
doi: 10.1007/s00339-022-05577-y
intvolume: '       128'
keyword:
- General Materials Science
- General Chemistry
language:
- iso: eng
page: '480'
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '53'
  name: 'TRR 142: TRR 142'
- _id: '55'
  name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '54'
  name: 'TRR 142 - A: TRR 142 - Project Area A'
- _id: '166'
  name: 'TRR 142 - A11: TRR 142 - Subproject A11'
- _id: '168'
  name: 'TRR 142 - B07: TRR 142 - Subproject B07'
publication: Applied Physics A
publication_identifier:
  issn:
  - 0947-8396
  - 1432-0630
publication_status: published
publisher: Springer Science and Business Media LLC
status: public
title: Bound polaron formation in lithium niobate from ab initio molecular dynamics
type: journal_article
user_id: '171'
volume: 128
year: '2022'
...
---
_id: '19654'
author:
- first_name: Marvin
  full_name: Krenz, Marvin
  id: '52309'
  last_name: Krenz
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Krenz M, Gerstmann U, Schmidt WG. Photochemical Ring Opening of Oxirane Modeled
    by Constrained Density Functional Theory. <i>ACS Omega</i>. Published online 2020:24057-24063.
    doi:<a href="https://doi.org/10.1021/acsomega.0c03483">10.1021/acsomega.0c03483</a>
  apa: Krenz, M., Gerstmann, U., &#38; Schmidt, W. G. (2020). Photochemical Ring Opening
    of Oxirane Modeled by Constrained Density Functional Theory. <i>ACS Omega</i>,
    24057–24063. <a href="https://doi.org/10.1021/acsomega.0c03483">https://doi.org/10.1021/acsomega.0c03483</a>
  bibtex: '@article{Krenz_Gerstmann_Schmidt_2020, title={Photochemical Ring Opening
    of Oxirane Modeled by Constrained Density Functional Theory}, DOI={<a href="https://doi.org/10.1021/acsomega.0c03483">10.1021/acsomega.0c03483</a>},
    journal={ACS Omega}, author={Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf
    Gero}, year={2020}, pages={24057–24063} }'
  chicago: Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Photochemical Ring
    Opening of Oxirane Modeled by Constrained Density Functional Theory.” <i>ACS Omega</i>,
    2020, 24057–63. <a href="https://doi.org/10.1021/acsomega.0c03483">https://doi.org/10.1021/acsomega.0c03483</a>.
  ieee: 'M. Krenz, U. Gerstmann, and W. G. Schmidt, “Photochemical Ring Opening of
    Oxirane Modeled by Constrained Density Functional Theory,” <i>ACS Omega</i>, pp.
    24057–24063, 2020, doi: <a href="https://doi.org/10.1021/acsomega.0c03483">10.1021/acsomega.0c03483</a>.'
  mla: Krenz, Marvin, et al. “Photochemical Ring Opening of Oxirane Modeled by Constrained
    Density Functional Theory.” <i>ACS Omega</i>, 2020, pp. 24057–63, doi:<a href="https://doi.org/10.1021/acsomega.0c03483">10.1021/acsomega.0c03483</a>.
  short: M. Krenz, U. Gerstmann, W.G. Schmidt, ACS Omega (2020) 24057–24063.
date_created: 2020-09-24T11:10:47Z
date_updated: 2023-04-20T16:06:43Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
- _id: '790'
doi: 10.1021/acsomega.0c03483
language:
- iso: eng
page: 24057-24063
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: ACS Omega
publication_identifier:
  issn:
  - 2470-1343
  - 2470-1343
publication_status: published
status: public
title: Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional
  Theory
type: journal_article
user_id: '16199'
year: '2020'
...
---
_id: '29746'
article_number: '155107'
author:
- first_name: C. W.
  full_name: Nicholson, C. W.
  last_name: Nicholson
- first_name: M.
  full_name: Puppin, M.
  last_name: Puppin
- first_name: A.
  full_name: Lücke, A.
  last_name: Lücke
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
- first_name: Marvin
  full_name: Krenz, Marvin
  id: '52309'
  last_name: Krenz
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: L.
  full_name: Rettig, L.
  last_name: Rettig
- first_name: R.
  full_name: Ernstorfer, R.
  last_name: Ernstorfer
- first_name: M.
  full_name: Wolf, M.
  last_name: Wolf
citation:
  ama: Nicholson CW, Puppin M, Lücke A, et al. Excited-state band mapping and momentum-resolved
    ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based
    time- and angle-resolved photoemission spectroscopy. <i>Physical Review B</i>.
    2019;99(15). doi:<a href="https://doi.org/10.1103/physrevb.99.155107">10.1103/physrevb.99.155107</a>
  apa: Nicholson, C. W., Puppin, M., Lücke, A., Gerstmann, U., Krenz, M., Schmidt,
    W. G., Rettig, L., Ernstorfer, R., &#38; Wolf, M. (2019). Excited-state band mapping
    and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated
    with XUV-based time- and angle-resolved photoemission spectroscopy. <i>Physical
    Review B</i>, <i>99</i>(15), Article 155107. <a href="https://doi.org/10.1103/physrevb.99.155107">https://doi.org/10.1103/physrevb.99.155107</a>
  bibtex: '@article{Nicholson_Puppin_Lücke_Gerstmann_Krenz_Schmidt_Rettig_Ernstorfer_Wolf_2019,
    title={Excited-state band mapping and momentum-resolved ultrafast population dynamics
    in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission
    spectroscopy}, volume={99}, DOI={<a href="https://doi.org/10.1103/physrevb.99.155107">10.1103/physrevb.99.155107</a>},
    number={15155107}, journal={Physical Review B}, publisher={American Physical Society
    (APS)}, author={Nicholson, C. W. and Puppin, M. and Lücke, A. and Gerstmann, Uwe
    and Krenz, Marvin and Schmidt, Wolf Gero and Rettig, L. and Ernstorfer, R. and
    Wolf, M.}, year={2019} }'
  chicago: Nicholson, C. W., M. Puppin, A. Lücke, Uwe Gerstmann, Marvin Krenz, Wolf
    Gero Schmidt, L. Rettig, R. Ernstorfer, and M. Wolf. “Excited-State Band Mapping
    and Momentum-Resolved Ultrafast Population Dynamics in In/Si(111) Nanowires Investigated
    with XUV-Based Time- and Angle-Resolved Photoemission Spectroscopy.” <i>Physical
    Review B</i> 99, no. 15 (2019). <a href="https://doi.org/10.1103/physrevb.99.155107">https://doi.org/10.1103/physrevb.99.155107</a>.
  ieee: 'C. W. Nicholson <i>et al.</i>, “Excited-state band mapping and momentum-resolved
    ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based
    time- and angle-resolved photoemission spectroscopy,” <i>Physical Review B</i>,
    vol. 99, no. 15, Art. no. 155107, 2019, doi: <a href="https://doi.org/10.1103/physrevb.99.155107">10.1103/physrevb.99.155107</a>.'
  mla: Nicholson, C. W., et al. “Excited-State Band Mapping and Momentum-Resolved
    Ultrafast Population Dynamics in In/Si(111) Nanowires Investigated with XUV-Based
    Time- and Angle-Resolved Photoemission Spectroscopy.” <i>Physical Review B</i>,
    vol. 99, no. 15, 155107, American Physical Society (APS), 2019, doi:<a href="https://doi.org/10.1103/physrevb.99.155107">10.1103/physrevb.99.155107</a>.
  short: C.W. Nicholson, M. Puppin, A. Lücke, U. Gerstmann, M. Krenz, W.G. Schmidt,
    L. Rettig, R. Ernstorfer, M. Wolf, Physical Review B 99 (2019).
date_created: 2022-02-03T15:26:06Z
date_updated: 2023-04-20T14:22:46Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
doi: 10.1103/physrevb.99.155107
intvolume: '        99'
issue: '15'
language:
- iso: eng
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '53'
  name: 'TRR 142: TRR 142'
- _id: '55'
  name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '69'
  name: 'TRR 142 - B4: TRR 142 - Subproject B4'
publication: Physical Review B
publication_identifier:
  issn:
  - 2469-9950
  - 2469-9969
publication_status: published
publisher: American Physical Society (APS)
status: public
title: Excited-state band mapping and momentum-resolved ultrafast population dynamics
  in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission
  spectroscopy
type: journal_article
user_id: '16199'
volume: 99
year: '2019'
...
---
_id: '13411'
author:
- first_name: B.
  full_name: Halbig, B.
  last_name: Halbig
- first_name: M.
  full_name: Liebhaber, M.
  last_name: Liebhaber
- first_name: U.
  full_name: Bass, U.
  last_name: Bass
- first_name: J.
  full_name: Geurts, J.
  last_name: Geurts
- first_name: E.
  full_name: Speiser, E.
  last_name: Speiser
- first_name: J.
  full_name: Räthel, J.
  last_name: Räthel
- first_name: S.
  full_name: Chandola, S.
  last_name: Chandola
- first_name: N.
  full_name: Esser, N.
  last_name: Esser
- first_name: Marvin
  full_name: Krenz, Marvin
  id: '52309'
  last_name: Krenz
- first_name: Sergej
  full_name: Neufeld, Sergej
  id: '23261'
  last_name: Neufeld
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
citation:
  ama: Halbig B, Liebhaber M, Bass U, et al. Vibrational properties of the Au-(3×3)/Si(111)
    surface reconstruction. <i>Physical Review B</i>. 2018;97(3). doi:<a href="https://doi.org/10.1103/physrevb.97.035412">10.1103/physrevb.97.035412</a>
  apa: Halbig, B., Liebhaber, M., Bass, U., Geurts, J., Speiser, E., Räthel, J., Chandola,
    S., Esser, N., Krenz, M., Neufeld, S., Schmidt, W. G., &#38; Sanna, S. (2018).
    Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction. <i>Physical
    Review B</i>, <i>97</i>(3). <a href="https://doi.org/10.1103/physrevb.97.035412">https://doi.org/10.1103/physrevb.97.035412</a>
  bibtex: '@article{Halbig_Liebhaber_Bass_Geurts_Speiser_Räthel_Chandola_Esser_Krenz_Neufeld_et
    al._2018, title={Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction},
    volume={97}, DOI={<a href="https://doi.org/10.1103/physrevb.97.035412">10.1103/physrevb.97.035412</a>},
    number={3}, journal={Physical Review B}, author={Halbig, B. and Liebhaber, M.
    and Bass, U. and Geurts, J. and Speiser, E. and Räthel, J. and Chandola, S. and
    Esser, N. and Krenz, Marvin and Neufeld, Sergej and et al.}, year={2018} }'
  chicago: Halbig, B., M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S.
    Chandola, et al. “Vibrational Properties of the Au-(3×3)/Si(111) Surface Reconstruction.”
    <i>Physical Review B</i> 97, no. 3 (2018). <a href="https://doi.org/10.1103/physrevb.97.035412">https://doi.org/10.1103/physrevb.97.035412</a>.
  ieee: 'B. Halbig <i>et al.</i>, “Vibrational properties of the Au-(3×3)/Si(111)
    surface reconstruction,” <i>Physical Review B</i>, vol. 97, no. 3, 2018, doi:
    <a href="https://doi.org/10.1103/physrevb.97.035412">10.1103/physrevb.97.035412</a>.'
  mla: Halbig, B., et al. “Vibrational Properties of the Au-(3×3)/Si(111) Surface
    Reconstruction.” <i>Physical Review B</i>, vol. 97, no. 3, 2018, doi:<a href="https://doi.org/10.1103/physrevb.97.035412">10.1103/physrevb.97.035412</a>.
  short: B. Halbig, M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S. Chandola,
    N. Esser, M. Krenz, S. Neufeld, W.G. Schmidt, S. Sanna, Physical Review B 97 (2018).
date_created: 2019-09-20T11:30:00Z
date_updated: 2025-12-05T10:17:55Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
- _id: '27'
doi: 10.1103/physrevb.97.035412
funded_apc: '1'
intvolume: '        97'
issue: '3'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
  issn:
  - 2469-9950
  - 2469-9969
publication_status: published
status: public
title: Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction
type: journal_article
user_id: '16199'
volume: 97
year: '2018'
...