---
_id: '60565'
article_number: '104103'
author:
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: 0000-0002-2134-3075
- 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: Bocchini A, Gerstmann U, Schmidt WG. Microscopic origin of gray tracks in <mml:math
xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>.
Physical Review B. 2025;111(10). doi:10.1103/physrevb.111.104103
apa: Bocchini, A., Gerstmann, U., & Schmidt, W. G. (2025). Microscopic origin
of gray tracks in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>.
Physical Review B, 111(10), Article 104103. https://doi.org/10.1103/physrevb.111.104103
bibtex: '@article{Bocchini_Gerstmann_Schmidt_2025, title={Microscopic origin of
gray tracks in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>},
volume={111}, DOI={10.1103/physrevb.111.104103},
number={10104103}, journal={Physical Review B}, publisher={American Physical Society
(APS)}, author={Bocchini, Adriana and Gerstmann, Uwe and Schmidt, Wolf Gero},
year={2025} }'
chicago: Bocchini, Adriana, Uwe Gerstmann, and Wolf Gero Schmidt. “Microscopic Origin
of Gray Tracks in <mml:Math Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML"><mml:Msub><mml:Mi>KTiOPO</Mml:Mi><mml:Mn>4</Mml:Mn></Mml:Msub></Mml:Math>.”
Physical Review B 111, no. 10 (2025). https://doi.org/10.1103/physrevb.111.104103.
ieee: 'A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Microscopic origin of gray
tracks in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>,”
Physical Review B, vol. 111, no. 10, Art. no. 104103, 2025, doi: 10.1103/physrevb.111.104103.'
mla: Bocchini, Adriana, et al. “Microscopic Origin of Gray Tracks in <mml:Math
Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML"><mml:Msub><mml:Mi>KTiOPO</Mml:Mi><mml:Mn>4</Mml:Mn></Mml:Msub></Mml:Math>.”
Physical Review B, vol. 111, no. 10, 104103, American Physical Society
(APS), 2025, doi:10.1103/physrevb.111.104103.
short: A. Bocchini, U. Gerstmann, W.G. Schmidt, Physical Review B 111 (2025).
date_created: 2025-07-09T08:58:32Z
date_updated: 2025-07-09T09:30:31Z
department:
- _id: '15'
- _id: '295'
- _id: '790'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '170'
- _id: '27'
doi: 10.1103/physrevb.111.104103
intvolume: ' 111'
issue: '10'
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '53'
grant_number: '231447078'
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'
grant_number: '231447078'
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'
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
publisher: American Physical Society (APS)
status: public
title: Microscopic origin of gray tracks in KTiOPO4
type: journal_article
user_id: '16199'
volume: 111
year: '2025'
...
---
_id: '60568'
article_number: '122776'
author:
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: 0000-0002-2134-3075
- first_name: S.
full_name: Kollmann, S.
last_name: Kollmann
- 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
- first_name: Guido
full_name: Grundmeier, Guido
id: '194'
last_name: Grundmeier
citation:
ama: Bocchini A, Kollmann S, Gerstmann U, Schmidt WG, Grundmeier G. Phosphonic acid
adsorption on <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si23.svg"
display="inline" id="d1e564"><mml:mi>α</mml:mi></mml:math>-Bi<mml:math
xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si24.svg" display="inline"
id="d1e569"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O<mml:math
xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si25.svg" display="inline"
id="d1e577"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math>
surfaces. Surface Science. 2025;760. doi:10.1016/j.susc.2025.122776
apa: Bocchini, A., Kollmann, S., Gerstmann, U., Schmidt, W. G., & Grundmeier,
G. (2025). Phosphonic acid adsorption on <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"
altimg="si23.svg" display="inline" id="d1e564"><mml:mi>α</mml:mi></mml:math>-Bi<mml:math
xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si24.svg" display="inline"
id="d1e569"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O<mml:math
xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si25.svg" display="inline"
id="d1e577"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math>
surfaces. Surface Science, 760, Article 122776. https://doi.org/10.1016/j.susc.2025.122776
bibtex: '@article{Bocchini_Kollmann_Gerstmann_Schmidt_Grundmeier_2025, title={Phosphonic
acid adsorption on <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"
altimg="si23.svg" display="inline" id="d1e564"><mml:mi>α</mml:mi></mml:math>-Bi<mml:math
xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si24.svg" display="inline"
id="d1e569"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O<mml:math
xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si25.svg" display="inline"
id="d1e577"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math>
surfaces}, volume={760}, DOI={10.1016/j.susc.2025.122776},
number={122776}, journal={Surface Science}, publisher={Elsevier BV}, author={Bocchini,
Adriana and Kollmann, S. and Gerstmann, Uwe and Schmidt, Wolf Gero and Grundmeier,
Guido}, year={2025} }'
chicago: Bocchini, Adriana, S. Kollmann, Uwe Gerstmann, Wolf Gero Schmidt, and Guido
Grundmeier. “Phosphonic Acid Adsorption on <mml:Math Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML"
Altimg="si23.Svg" Display="inline" Id="d1e564"><mml:Mi>α</Mml:Mi></Mml:Math>-Bi<mml:Math
Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML" Altimg="si24.Svg" Display="inline"
Id="d1e569"><mml:Msub><mml:Mrow/><mml:Mrow><mml:Mn>2</Mml:Mn></Mml:Mrow></Mml:Msub></Mml:Math>O<mml:Math
Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML" Altimg="si25.Svg" Display="inline"
Id="d1e577"><mml:Msub><mml:Mrow/><mml:Mrow><mml:Mn>3</Mml:Mn></Mml:Mrow></Mml:Msub></Mml:Math>
Surfaces.” Surface Science 760 (2025). https://doi.org/10.1016/j.susc.2025.122776.
ieee: 'A. Bocchini, S. Kollmann, U. Gerstmann, W. G. Schmidt, and G. Grundmeier,
“Phosphonic acid adsorption on <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"
altimg="si23.svg" display="inline" id="d1e564"><mml:mi>α</mml:mi></mml:math>-Bi<mml:math
xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si24.svg" display="inline"
id="d1e569"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O<mml:math
xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si25.svg" display="inline"
id="d1e577"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math>
surfaces,” Surface Science, vol. 760, Art. no. 122776, 2025, doi: 10.1016/j.susc.2025.122776.'
mla: Bocchini, Adriana, et al. “Phosphonic Acid Adsorption on <mml:Math Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML"
Altimg="si23.Svg" Display="inline" Id="d1e564"><mml:Mi>α</Mml:Mi></Mml:Math>-Bi<mml:Math
Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML" Altimg="si24.Svg" Display="inline"
Id="d1e569"><mml:Msub><mml:Mrow/><mml:Mrow><mml:Mn>2</Mml:Mn></Mml:Mrow></Mml:Msub></Mml:Math>O<mml:Math
Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML" Altimg="si25.Svg" Display="inline"
Id="d1e577"><mml:Msub><mml:Mrow/><mml:Mrow><mml:Mn>3</Mml:Mn></Mml:Mrow></Mml:Msub></Mml:Math>
Surfaces.” Surface Science, vol. 760, 122776, Elsevier BV, 2025, doi:10.1016/j.susc.2025.122776.
short: A. Bocchini, S. Kollmann, U. Gerstmann, W.G. Schmidt, G. Grundmeier, Surface
Science 760 (2025).
date_created: 2025-07-09T09:23:04Z
date_updated: 2025-12-05T13:34:10Z
department:
- _id: '15'
- _id: '2'
- _id: '230'
- _id: '295'
- _id: '790'
- _id: '302'
- _id: '429'
- _id: '35'
- _id: '170'
- _id: '27'
doi: 10.1016/j.susc.2025.122776
intvolume: ' 760'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1016/j.susc.2025.122776
oa: '1'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '53'
name: 'TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden
Konzepten zu funktionellen Strukturen'
- _id: '55'
name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '54'
name: 'TRR 142 - A: TRR 142 - Project Area A'
- _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'
publication: Surface Science
publication_identifier:
issn:
- 0039-6028
publication_status: published
publisher: Elsevier BV
status: public
title: Phosphonic acid adsorption on α-Bi2O3
surfaces
type: journal_article
user_id: '16199'
volume: 760
year: '2025'
...
---
_id: '60566'
article_number: '074402'
author:
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: 0000-0002-2134-3075
- first_name: Michael
full_name: Rüsing, Michael
id: '22501'
last_name: Rüsing
orcid: 0000-0003-4682-4577
- first_name: Laura
full_name: Bollmers, Laura
id: '61375'
last_name: Bollmers
- first_name: Sebastian
full_name: Lengeling, Sebastian
id: '44373'
last_name: Lengeling
- first_name: Philipp
full_name: Mues, Philipp
id: '49772'
last_name: Mues
orcid: 0000-0003-0643-7636
- first_name: Laura
full_name: Padberg, Laura
id: '40300'
last_name: Padberg
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Christine
full_name: Silberhorn, Christine
id: '26263'
last_name: Silberhorn
- first_name: Christof
full_name: Eigner, Christof
id: '13244'
last_name: Eigner
orcid: https://orcid.org/0000-0002-5693-3083
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Bocchini A, Rüsing M, Bollmers L, et al. Mg dopants in lithium niobate: Defect
models and impact on domain inversion. Physical Review Materials. 2025;9(7).
doi:10.1103/5wz1-bjyr'
apa: 'Bocchini, A., Rüsing, M., Bollmers, L., Lengeling, S., Mues, P., Padberg,
L., Gerstmann, U., Silberhorn, C., Eigner, C., & Schmidt, W. G. (2025). Mg
dopants in lithium niobate: Defect models and impact on domain inversion. Physical
Review Materials, 9(7), Article 074402. https://doi.org/10.1103/5wz1-bjyr'
bibtex: '@article{Bocchini_Rüsing_Bollmers_Lengeling_Mues_Padberg_Gerstmann_Silberhorn_Eigner_Schmidt_2025,
title={Mg dopants in lithium niobate: Defect models and impact on domain inversion},
volume={9}, DOI={10.1103/5wz1-bjyr},
number={7074402}, journal={Physical Review Materials}, publisher={American Physical
Society (APS)}, author={Bocchini, Adriana and Rüsing, Michael and Bollmers, Laura
and Lengeling, Sebastian and Mues, Philipp and Padberg, Laura and Gerstmann, Uwe
and Silberhorn, Christine and Eigner, Christof and Schmidt, Wolf Gero}, year={2025}
}'
chicago: 'Bocchini, Adriana, Michael Rüsing, Laura Bollmers, Sebastian Lengeling,
Philipp Mues, Laura Padberg, Uwe Gerstmann, Christine Silberhorn, Christof Eigner,
and Wolf Gero Schmidt. “Mg Dopants in Lithium Niobate: Defect Models and Impact
on Domain Inversion.” Physical Review Materials 9, no. 7 (2025). https://doi.org/10.1103/5wz1-bjyr.'
ieee: 'A. Bocchini et al., “Mg dopants in lithium niobate: Defect models
and impact on domain inversion,” Physical Review Materials, vol. 9, no.
7, Art. no. 074402, 2025, doi: 10.1103/5wz1-bjyr.'
mla: 'Bocchini, Adriana, et al. “Mg Dopants in Lithium Niobate: Defect Models and
Impact on Domain Inversion.” Physical Review Materials, vol. 9, no. 7,
074402, American Physical Society (APS), 2025, doi:10.1103/5wz1-bjyr.'
short: A. Bocchini, M. Rüsing, L. Bollmers, S. Lengeling, P. Mues, L. Padberg, U.
Gerstmann, C. Silberhorn, C. Eigner, W.G. Schmidt, Physical Review Materials 9
(2025).
date_created: 2025-07-09T09:13:24Z
date_updated: 2026-03-17T17:50:06Z
ddc:
- '530'
department:
- _id: '15'
- _id: '623'
- _id: '295'
- _id: '790'
- _id: '288'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '170'
- _id: '169'
- _id: '27'
doi: 10.1103/5wz1-bjyr
file:
- access_level: open_access
content_type: application/pdf
creator: adrianab
date_created: 2025-07-09T09:18:45Z
date_updated: 2025-07-10T06:43:34Z
file_id: '60567'
file_name: Mg_dopants_LN_PRM.pdf
file_size: 4175120
relation: main_file
file_date_updated: 2025-07-10T06:43:34Z
has_accepted_license: '1'
intvolume: ' 9'
issue: '7'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://link.aps.org/doi/10.1103/5wz1-bjyr
oa: '1'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '53'
name: 'TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden
Konzepten zu funktionellen Strukturen'
- _id: '55'
name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '54'
name: 'TRR 142 - A: TRR 142 - Project Area A'
- _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'
publication: Physical Review Materials
publication_identifier:
issn:
- 2475-9953
publication_status: published
publisher: American Physical Society (APS)
status: public
title: 'Mg dopants in lithium niobate: Defect models and impact on domain inversion'
type: journal_article
user_id: '22501'
volume: 9
year: '2025'
...
---
_id: '54854'
abstract:
- lang: eng
text: 'Batteries based on heavier alkali ions are considered promising candidates
to substitute for current Li-based technologies. In this theoretical study, we
characterize the structural properties of a novel material, i.e., F-doped RbTiOPO4
(RbTiPO4F, RTP:F), and discuss aspects of its electrochemical performance in Rb-ion
batteries (RIBs) using density functional theory (DFT). According to our calculations,
RTP:F is expected to retain the so-called KTiOPO4 (KTP)-type structure, with lattice
parameters of 13.236 Å, 6.616 Å, and 10.945 Å. Due to the doping with F, the crystal
features eight extra electrons per unit cell, whereby each of these electrons
is trapped by one of the surrounding Ti atoms in the cell. Notably, the ground
state of the system corresponds to a ferromagnetic spin configuration (i.e., S=4).
The deintercalation of Rb leads to the oxidation of the Ti atoms in the cell (i.e.,
from Ti3+ to Ti4+) and to reduced magnetic moments. The material promises interesting
electrochemical properties for the cathode: rather high average voltages above
2.8 V and modest volume shrinkages below 13% even in the fully deintercalated
case are predicted.'
article_number: '5'
author:
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: 0000-0002-2134-3075
- first_name: Yingjie
full_name: Xie, Yingjie
last_name: Xie
- 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: Bocchini A, Xie Y, Schmidt WG, Gerstmann U. Structural and Electrochemical
Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles. Crystals.
2023;14(1). doi:10.3390/cryst14010005
apa: Bocchini, A., Xie, Y., Schmidt, W. G., & Gerstmann, U. (2023). Structural
and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First
Principles. Crystals, 14(1), Article 5. https://doi.org/10.3390/cryst14010005
bibtex: '@article{Bocchini_Xie_Schmidt_Gerstmann_2023, title={Structural and Electrochemical
Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles}, volume={14},
DOI={10.3390/cryst14010005},
number={15}, journal={Crystals}, publisher={MDPI AG}, author={Bocchini, Adriana
and Xie, Yingjie and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2023} }'
chicago: Bocchini, Adriana, Yingjie Xie, Wolf Gero Schmidt, and Uwe Gerstmann. “Structural
and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First
Principles.” Crystals 14, no. 1 (2023). https://doi.org/10.3390/cryst14010005.
ieee: 'A. Bocchini, Y. Xie, W. G. Schmidt, and U. Gerstmann, “Structural and Electrochemical
Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles,” Crystals,
vol. 14, no. 1, Art. no. 5, 2023, doi: 10.3390/cryst14010005.'
mla: Bocchini, Adriana, et al. “Structural and Electrochemical Properties of F-Doped
RbTiOPO4 (RTP:F) Predicted from First Principles.” Crystals, vol. 14, no.
1, 5, MDPI AG, 2023, doi:10.3390/cryst14010005.
short: A. Bocchini, Y. Xie, W.G. Schmidt, U. Gerstmann, Crystals 14 (2023).
date_created: 2024-06-24T06:21:04Z
date_updated: 2024-06-24T06:30:13Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '230'
- _id: '429'
- _id: '27'
doi: 10.3390/cryst14010005
intvolume: ' 14'
issue: '1'
language:
- iso: eng
project:
- _id: '53'
grant_number: '231447078'
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: '166'
name: 'TRR 142 - A11: TRR 142 - Subproject A11'
- _id: '168'
grant_number: '231447078'
name: 'TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften
von Lithiumniobat (B07*)'
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Crystals
publication_identifier:
issn:
- 2073-4352
publication_status: published
publisher: MDPI AG
status: public
title: Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted
from First Principles
type: journal_article
user_id: '16199'
volume: 14
year: '2023'
...
---
_id: '45764'
abstract:
- lang: eng
text: As a benchmark, the structural, electronic and optical properties of the three
main phases of TiO$\rm{_2}$ crystals have been calculated using Hubbard U correction
and hybrid functional methods in density-functional theory. These calculations
are compared concerning the available experimental observations on pristine TiO$\rm{_2}$
crystals. Modified hybrid functionals, particularly the PBE0 functional with 11.4%
fraction of exact exchange, are shown to provide highly accurate atomic structures
and also accurate electronic structure data, including optical excitation energies.
With $\rm{DFT+U}$, accurate optical spectra are also possible, but only if the
Hubbard U is applied on the O $\rm2p$ electrons exclusively. Furthermore, both
methods, the 11.4%-PBE0 hybrid functional and the $\rm{DFT+U_p}$ scheme have been
used to study TiO$\rm{_2}$ amorphous ultra-thin films, confirming the agreement
of the two methods even with respect to small details of the optical spectra.
Our results show that the proposed $\rm{DFT+U_p}$ methodology is computationally
efficient, but still accurate. It can be applied to well-ordered TiO$\rm{_2}$
polymorphs as well as to amorphous TiO$\rm{_2}$ and will allow for the calculations
of complex titania-based structures.
article_type: original
author:
- first_name: Sabuhi
full_name: Badalov, Sabuhi
id: '78800'
last_name: Badalov
orcid: 0000-0002-8481-4161
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: 0000-0002-2134-3075
- first_name: Rene
full_name: Wilhelm, Rene
last_name: Wilhelm
- first_name: A. L.
full_name: Kozub, A. L.
last_name: Kozub
- 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: Badalov S, Bocchini A, Wilhelm R, Kozub AL, Gerstmann U, Schmidt WG. Rutile,
anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT.
Materials Research Express. doi:10.1088/2053-1591/ace0fa
apa: Badalov, S., Bocchini, A., Wilhelm, R., Kozub, A. L., Gerstmann, U., &
Schmidt, W. G. (n.d.). Rutile, anatase, brookite and titania thin film from Hubbard
corrected and hybrid DFT. Materials Research Express. https://doi.org/10.1088/2053-1591/ace0fa
bibtex: '@article{Badalov_Bocchini_Wilhelm_Kozub_Gerstmann_Schmidt, title={Rutile,
anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT},
DOI={10.1088/2053-1591/ace0fa},
journal={Materials Research Express}, publisher={IOP Publishing}, author={Badalov,
Sabuhi and Bocchini, Adriana and Wilhelm, Rene and Kozub, A. L. and Gerstmann,
Uwe and Schmidt, Wolf Gero} }'
chicago: Badalov, Sabuhi, Adriana Bocchini, Rene Wilhelm, A. L. Kozub, Uwe Gerstmann,
and Wolf Gero Schmidt. “Rutile, Anatase, Brookite and Titania Thin Film from Hubbard
Corrected and Hybrid DFT.” Materials Research Express, n.d. https://doi.org/10.1088/2053-1591/ace0fa.
ieee: 'S. Badalov, A. Bocchini, R. Wilhelm, A. L. Kozub, U. Gerstmann, and W. G.
Schmidt, “Rutile, anatase, brookite and titania thin film from Hubbard corrected
and hybrid DFT,” Materials Research Express, doi: 10.1088/2053-1591/ace0fa.'
mla: Badalov, Sabuhi, et al. “Rutile, Anatase, Brookite and Titania Thin Film from
Hubbard Corrected and Hybrid DFT.” Materials Research Express, IOP Publishing,
doi:10.1088/2053-1591/ace0fa.
short: S. Badalov, A. Bocchini, R. Wilhelm, A.L. Kozub, U. Gerstmann, W.G. Schmidt,
Materials Research Express (n.d.).
date_created: 2023-06-26T02:18:11Z
date_updated: 2023-06-26T09:34:06Z
doi: 10.1088/2053-1591/ace0fa
extern: '1'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://iopscience.iop.org/article/10.1088/2053-1591/ace0fa/pdf
oa: '1'
publication: Materials Research Express
publication_status: accepted
publisher: IOP Publishing
related_material:
link:
- relation: confirmation
url: https://iopscience.iop.org/article/10.1088/2053-1591/ace0fa
status: public
title: Rutile, anatase, brookite and titania thin film from Hubbard corrected and
hybrid DFT
type: journal_article
user_id: '78800'
year: '2023'
...
---
_id: '61362'
abstract:
- lang: eng
text: We study the interaction of gray tracking and DC ionic conductivity
in Potassium Titanyl Phosphate (KTiOPO4, KTP) and present
a novel way to reduce conductivity via a potassium nitrate treatment improving
the device quality.
author:
- first_name: Christof
full_name: Eigner, Christof
id: '13244'
last_name: Eigner
orcid: https://orcid.org/0000-0002-5693-3083
- first_name: Laura
full_name: Padberg, Laura
id: '40300'
last_name: Padberg
- first_name: Viktor
full_name: Quiring, Viktor
last_name: Quiring
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: 0000-0002-2134-3075
- first_name: Matteo
full_name: Santandrea, Matteo
id: '55095'
last_name: Santandrea
orcid: 0000-0001-5718-358X
- 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
- first_name: Christine
full_name: Silberhorn, Christine
id: '26263'
last_name: Silberhorn
citation:
ama: 'Eigner C, Padberg L, Quiring V, et al. Potassium Titanyl Phosphate Material
Engineering Boosting Integrated Optical Source Performance. In: CLEO 2023.
Optica Publishing Group; 2023. doi:10.1364/cleo_at.2023.jw2a.57'
apa: Eigner, C., Padberg, L., Quiring, V., Bocchini, A., Santandrea, M., Gerstmann,
U., Schmidt, W. G., & Silberhorn, C. (2023). Potassium Titanyl Phosphate Material
Engineering Boosting Integrated Optical Source Performance. CLEO 2023.
https://doi.org/10.1364/cleo_at.2023.jw2a.57
bibtex: '@inproceedings{Eigner_Padberg_Quiring_Bocchini_Santandrea_Gerstmann_Schmidt_Silberhorn_2023,
title={Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical
Source Performance}, DOI={10.1364/cleo_at.2023.jw2a.57},
booktitle={CLEO 2023}, publisher={Optica Publishing Group}, author={Eigner, Christof
and Padberg, Laura and Quiring, Viktor and Bocchini, Adriana and Santandrea, Matteo
and Gerstmann, Uwe and Schmidt, Wolf Gero and Silberhorn, Christine}, year={2023}
}'
chicago: Eigner, Christof, Laura Padberg, Viktor Quiring, Adriana Bocchini, Matteo
Santandrea, Uwe Gerstmann, Wolf Gero Schmidt, and Christine Silberhorn. “Potassium
Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance.”
In CLEO 2023. Optica Publishing Group, 2023. https://doi.org/10.1364/cleo_at.2023.jw2a.57.
ieee: 'C. Eigner et al., “Potassium Titanyl Phosphate Material Engineering
Boosting Integrated Optical Source Performance,” 2023, doi: 10.1364/cleo_at.2023.jw2a.57.'
mla: Eigner, Christof, et al. “Potassium Titanyl Phosphate Material Engineering
Boosting Integrated Optical Source Performance.” CLEO 2023, Optica Publishing
Group, 2023, doi:10.1364/cleo_at.2023.jw2a.57.
short: 'C. Eigner, L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann,
W.G. Schmidt, C. Silberhorn, in: CLEO 2023, Optica Publishing Group, 2023.'
date_created: 2025-09-18T12:06:19Z
date_updated: 2025-09-18T12:08:56Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '288'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '27'
doi: 10.1364/cleo_at.2023.jw2a.57
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten
zu funktionellen Strukturen'
- _id: '54'
name: TRR 142 - Project Area A
- _id: '55'
name: TRR 142 - Project Area B
- _id: '168'
name: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat
(B07*)
- _id: '166'
name: TRR 142 - Subproject A11
publication: CLEO 2023
publication_status: published
publisher: Optica Publishing Group
status: public
title: Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical
Source Performance
type: conference
user_id: '16199'
year: '2023'
...
---
_id: '33484'
abstract:
- lang: eng
text: We study the DC conductivity in potassium titanyl phosphate (KTiOPO4, KTP)
and its isomorphs KTiOAsO4 (KTA) and Rb1%K99%TiOPO4 (RKTP) and introduce a method
by which to reduce the overall ionic conductivity in KTP by a potassium nitrate
treatment. Furthermore, we create so-called gray tracking in KTP and investigate
the ionic conductivity in theses areas. A local unintended reduction of the ionic
conductivity is observed in the gray-tracked regions, which also induce additional
optical absorption in the material. We show that a thermal treatment in an oxygen-rich
atmosphere removes the gray tracking and brings the ionic conductivity as well
as the optical transmission back to the original level. These studies can help
to choose the best material and treatment for specific applications.
author:
- first_name: Laura
full_name: Padberg, Laura
id: '40300'
last_name: Padberg
- first_name: Viktor
full_name: Quiring, Viktor
last_name: Quiring
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: 0000-0002-2134-3075
- first_name: Matteo
full_name: Santandrea, Matteo
id: '55095'
last_name: Santandrea
orcid: 0000-0001-5718-358X
- 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
- first_name: Christine
full_name: Silberhorn, Christine
id: '26263'
last_name: Silberhorn
- first_name: Christof
full_name: Eigner, Christof
id: '13244'
last_name: Eigner
orcid: https://orcid.org/0000-0002-5693-3083
citation:
ama: 'Padberg L, Quiring V, Bocchini A, et al. DC Ionic Conductivity in KTP and
Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray
Tracking. Crystals. 2022;12:1359. doi:10.3390/cryst12101359'
apa: 'Padberg, L., Quiring, V., Bocchini, A., Santandrea, M., Gerstmann, U., Schmidt,
W. G., Silberhorn, C., & Eigner, C. (2022). DC Ionic Conductivity in KTP and
Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray
Tracking. Crystals, 12, 1359. https://doi.org/10.3390/cryst12101359'
bibtex: '@article{Padberg_Quiring_Bocchini_Santandrea_Gerstmann_Schmidt_Silberhorn_Eigner_2022,
title={DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for
Suppression, and Its Connection to Gray Tracking}, volume={12}, DOI={10.3390/cryst12101359},
journal={Crystals}, author={Padberg, Laura and Quiring, Viktor and Bocchini, Adriana
and Santandrea, Matteo and Gerstmann, Uwe and Schmidt, Wolf Gero and Silberhorn,
Christine and Eigner, Christof}, year={2022}, pages={1359} }'
chicago: 'Padberg, Laura, Viktor Quiring, Adriana Bocchini, Matteo Santandrea, Uwe
Gerstmann, Wolf Gero Schmidt, Christine Silberhorn, and Christof Eigner. “DC Ionic
Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and
Its Connection to Gray Tracking.” Crystals 12 (2022): 1359. https://doi.org/10.3390/cryst12101359.'
ieee: 'L. Padberg et al., “DC Ionic Conductivity in KTP and Its Isomorphs:
Properties, Methods for Suppression, and Its Connection to Gray Tracking,” Crystals,
vol. 12, p. 1359, 2022, doi: 10.3390/cryst12101359.'
mla: 'Padberg, Laura, et al. “DC Ionic Conductivity in KTP and Its Isomorphs: Properties,
Methods for Suppression, and Its Connection to Gray Tracking.” Crystals,
vol. 12, 2022, p. 1359, doi:10.3390/cryst12101359.'
short: L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt,
C. Silberhorn, C. Eigner, Crystals 12 (2022) 1359.
date_created: 2022-09-26T13:12:48Z
date_updated: 2023-04-21T11:07:11Z
department:
- _id: '15'
- _id: '288'
- _id: '623'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '790'
doi: 10.3390/cryst12101359
intvolume: ' 12'
language:
- iso: eng
main_file_link:
- open_access: '1'
oa: '1'
page: '1359'
project:
- _id: '53'
name: 'TRR 142: TRR 142'
- _id: '55'
name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '168'
name: 'TRR 142 - B07: TRR 142 - Subproject B07'
- _id: '54'
name: 'TRR 142 - A: TRR 142 - Project Area A'
- _id: '166'
name: 'TRR 142 - A11: TRR 142 - Subproject A11'
publication: Crystals
publication_identifier:
issn:
- 2073-4352
status: public
title: 'DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression,
and Its Connection to Gray Tracking'
type: journal_article
user_id: '171'
volume: 12
year: '2022'
...
---
_id: '33965'
author:
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: 0000-0002-2134-3075
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Tim
full_name: Bartley, Tim
id: '49683'
last_name: Bartley
- first_name: Hans-Georg
full_name: Steinrück, Hans-Georg
id: '84268'
last_name: Steinrück
orcid: 0000-0001-6373-0877
- first_name: Gerald
full_name: Henkel, Gerald
last_name: Henkel
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Bocchini A, Gerstmann U, Bartley T, Steinrück H-G, Henkel G, Schmidt WG. Electrochemical
performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional
theory. Phys Rev Materials. 2022;6:105401. doi:10.1103/PhysRevMaterials.6.105401
apa: Bocchini, A., Gerstmann, U., Bartley, T., Steinrück, H.-G., Henkel, G., &
Schmidt, W. G. (2022). Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion
batteries from density-functional theory. Phys. Rev. Materials, 6,
105401. https://doi.org/10.1103/PhysRevMaterials.6.105401
bibtex: '@article{Bocchini_Gerstmann_Bartley_Steinrück_Henkel_Schmidt_2022, title={Electrochemical
performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional
theory}, volume={6}, DOI={10.1103/PhysRevMaterials.6.105401},
journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Bocchini,
Adriana and Gerstmann, Uwe and Bartley, Tim and Steinrück, Hans-Georg and Henkel,
Gerald and Schmidt, Wolf Gero}, year={2022}, pages={105401} }'
chicago: 'Bocchini, Adriana, Uwe Gerstmann, Tim Bartley, Hans-Georg Steinrück, Gerald
Henkel, and Wolf Gero Schmidt. “Electrochemical Performance of KTiOAsO_4 (KTA)
in Potassium-Ion Batteries from Density-Functional Theory.” Phys. Rev. Materials
6 (2022): 105401. https://doi.org/10.1103/PhysRevMaterials.6.105401.'
ieee: 'A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, and W.
G. Schmidt, “Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries
from density-functional theory,” Phys. Rev. Materials, vol. 6, p. 105401,
2022, doi: 10.1103/PhysRevMaterials.6.105401.'
mla: Bocchini, Adriana, et al. “Electrochemical Performance of KTiOAsO_4 (KTA) in
Potassium-Ion Batteries from Density-Functional Theory.” Phys. Rev. Materials,
vol. 6, American Physical Society, 2022, p. 105401, doi:10.1103/PhysRevMaterials.6.105401.
short: A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, W.G. Schmidt,
Phys. Rev. Materials 6 (2022) 105401.
date_created: 2022-10-31T15:00:19Z
date_updated: 2023-04-21T11:30:08Z
ddc:
- '530'
department:
- _id: '15'
- _id: '295'
- _id: '230'
- _id: '2'
- _id: '165'
- _id: '633'
- _id: '429'
- _id: '35'
- _id: '790'
doi: 10.1103/PhysRevMaterials.6.105401
file:
- access_level: closed
content_type: application/pdf
creator: adrianab
date_created: 2022-10-31T15:05:24Z
date_updated: 2022-10-31T15:05:24Z
file_id: '33966'
file_name: PhysRevMaterials.6.105401.pdf
file_size: 3945388
relation: main_file
success: 1
file_date_updated: 2022-10-31T15:05:24Z
has_accepted_license: '1'
intvolume: ' 6'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.6.105401
oa: '1'
page: '105401'
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: Phys. Rev. Materials
publication_status: published
publisher: American Physical Society
status: public
title: Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from
density-functional theory
type: journal_article
user_id: '171'
volume: 6
year: '2022'
...
---
_id: '31254'
author:
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: 0000-0002-2134-3075
- 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: 'Bocchini A, Gerstmann U, Schmidt WG. Oxygen vacancies in KTiOPO_4: Optical
absorption from hybrid DFT. Phys Rev B. 2022;105:205118. doi:10.1103/PhysRevB.105.205118'
apa: 'Bocchini, A., Gerstmann, U., & Schmidt, W. G. (2022). Oxygen vacancies
in KTiOPO_4: Optical absorption from hybrid DFT. Phys. Rev. B, 105,
205118. https://doi.org/10.1103/PhysRevB.105.205118'
bibtex: '@article{Bocchini_Gerstmann_Schmidt_2022, title={Oxygen vacancies in KTiOPO_4:
Optical absorption from hybrid DFT}, volume={105}, DOI={10.1103/PhysRevB.105.205118},
journal={Phys. Rev. B}, publisher={American Physical Society}, author={Bocchini,
Adriana and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2022}, pages={205118}
}'
chicago: 'Bocchini, Adriana, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen Vacancies
in KTiOPO_4: Optical Absorption from Hybrid DFT.” Phys. Rev. B 105 (2022):
205118. https://doi.org/10.1103/PhysRevB.105.205118.'
ieee: 'A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Oxygen vacancies in KTiOPO_4:
Optical absorption from hybrid DFT,” Phys. Rev. B, vol. 105, p. 205118,
2022, doi: 10.1103/PhysRevB.105.205118.'
mla: 'Bocchini, Adriana, et al. “Oxygen Vacancies in KTiOPO_4: Optical Absorption
from Hybrid DFT.” Phys. Rev. B, vol. 105, American Physical Society, 2022,
p. 205118, doi:10.1103/PhysRevB.105.205118.'
short: A. Bocchini, U. Gerstmann, W.G. Schmidt, Phys. Rev. B 105 (2022) 205118.
date_created: 2022-05-16T14:41:02Z
date_updated: 2023-04-21T11:29:05Z
department:
- _id: '15'
- _id: '295'
- _id: '170'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '790'
doi: 10.1103/PhysRevB.105.205118
intvolume: ' 105'
language:
- iso: eng
page: '205118'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '53'
name: 'TRR 142: TRR 142'
- _id: '54'
name: 'TRR 142 - A: TRR 142 - Project Area A'
- _id: '55'
name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '166'
name: 'TRR 142 - A11: TRR 142 - Subproject A11'
- _id: '168'
name: 'TRR 142 - B07: TRR 142 - Subproject B07'
publication: Phys. Rev. B
publisher: American Physical Society
status: public
title: 'Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT'
type: journal_article
user_id: '171'
volume: 105
year: '2022'
...
---
_id: '22310'
author:
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: https://orcid.org/0000-0002-2134-3075
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Neufeld S, Bocchini A, Schmidt WG. Potassium titanyl phosphate Z- and Y-cut
surfaces from density-functional theory. Physical Review Materials. Published
online 2021. doi:10.1103/physrevmaterials.5.064407
apa: Neufeld, S., Bocchini, A., & Schmidt, W. G. (2021). Potassium titanyl phosphate
Z- and Y-cut surfaces from density-functional theory. Physical Review Materials.
https://doi.org/10.1103/physrevmaterials.5.064407
bibtex: '@article{Neufeld_Bocchini_Schmidt_2021, title={Potassium titanyl phosphate
Z- and Y-cut surfaces from density-functional theory}, DOI={10.1103/physrevmaterials.5.064407},
journal={Physical Review Materials}, author={Neufeld, Sergej and Bocchini, Adriana
and Schmidt, Wolf Gero}, year={2021} }'
chicago: Neufeld, Sergej, Adriana Bocchini, and Wolf Gero Schmidt. “Potassium Titanyl
Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.” Physical Review
Materials, 2021. https://doi.org/10.1103/physrevmaterials.5.064407.
ieee: 'S. Neufeld, A. Bocchini, and W. G. Schmidt, “Potassium titanyl phosphate
Z- and Y-cut surfaces from density-functional theory,” Physical Review Materials,
2021, doi: 10.1103/physrevmaterials.5.064407.'
mla: Neufeld, Sergej, et al. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces
from Density-Functional Theory.” Physical Review Materials, 2021, doi:10.1103/physrevmaterials.5.064407.
short: S. Neufeld, A. Bocchini, W.G. Schmidt, Physical Review Materials (2021).
date_created: 2021-06-14T17:34:35Z
date_updated: 2023-04-20T14:08:07Z
department:
- _id: '15'
- _id: '295'
- _id: '170'
- _id: '429'
- _id: '230'
- _id: '35'
doi: 10.1103/physrevmaterials.5.064407
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 Materials
publication_identifier:
issn:
- 2475-9953
publication_status: published
status: public
title: Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory
type: journal_article
user_id: '16199'
year: '2021'
...
---
_id: '20682'
author:
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: https://orcid.org/0000-0002-2134-3075
- first_name: Christof
full_name: Eigner, Christof
id: '13244'
last_name: Eigner
orcid: https://orcid.org/0000-0002-5693-3083
- first_name: Christine
full_name: Silberhorn, Christine
id: '26263'
last_name: Silberhorn
- 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: 'Bocchini A, Eigner C, Silberhorn C, Schmidt WG, Gerstmann U. Understanding
gray track formation in KTP: Ti^3+ centers studied from first principles. Phys
Rev Materials. 2020;4:124402. doi:10.1103/PhysRevMaterials.4.124402'
apa: 'Bocchini, A., Eigner, C., Silberhorn, C., Schmidt, W. G., & Gerstmann,
U. (2020). Understanding gray track formation in KTP: Ti^3+ centers studied from
first principles. Phys. Rev. Materials, 4, 124402. https://doi.org/10.1103/PhysRevMaterials.4.124402'
bibtex: '@article{Bocchini_Eigner_Silberhorn_Schmidt_Gerstmann_2020, title={Understanding
gray track formation in KTP: Ti^3+ centers studied from first principles}, volume={4},
DOI={10.1103/PhysRevMaterials.4.124402},
journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Bocchini,
Adriana and Eigner, Christof and Silberhorn, Christine and Schmidt, Wolf Gero
and Gerstmann, Uwe}, year={2020}, pages={124402} }'
chicago: 'Bocchini, Adriana, Christof Eigner, Christine Silberhorn, Wolf Gero Schmidt,
and Uwe Gerstmann. “Understanding Gray Track Formation in KTP: Ti^3+ Centers Studied
from First Principles.” Phys. Rev. Materials 4 (2020): 124402. https://doi.org/10.1103/PhysRevMaterials.4.124402.'
ieee: 'A. Bocchini, C. Eigner, C. Silberhorn, W. G. Schmidt, and U. Gerstmann, “Understanding
gray track formation in KTP: Ti^3+ centers studied from first principles,” Phys.
Rev. Materials, vol. 4, p. 124402, 2020, doi: 10.1103/PhysRevMaterials.4.124402.'
mla: 'Bocchini, Adriana, et al. “Understanding Gray Track Formation in KTP: Ti^3+
Centers Studied from First Principles.” Phys. Rev. Materials, vol. 4, American
Physical Society, 2020, p. 124402, doi:10.1103/PhysRevMaterials.4.124402.'
short: A. Bocchini, C. Eigner, C. Silberhorn, W.G. Schmidt, U. Gerstmann, Phys.
Rev. Materials 4 (2020) 124402.
date_created: 2020-12-08T08:05:30Z
date_updated: 2023-04-21T11:31:05Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '288'
- _id: '35'
- _id: '790'
doi: 10.1103/PhysRevMaterials.4.124402
intvolume: ' 4'
language:
- iso: eng
page: '124402'
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'
publication: Phys. Rev. Materials
publisher: American Physical Society
status: public
title: 'Understanding gray track formation in KTP: Ti^3+ centers studied from first
principles'
type: journal_article
user_id: '171'
volume: 4
year: '2020'
...
---
_id: '13365'
abstract:
- lang: eng
text: 'The KTiOPO4 (KTP) band structure and dielectric function are calculated on
various levels of theory starting from density-functional calculations. Within
the independent-particle approximation an electronic transport gap of 2.97 eV
is obtained that widens to about 5.23 eV when quasiparticle effects are included
using the GW approximation. The optical response is shown to be strongly anisotropic
due to (i) the slight asymmetry of the TiO6 octahedra in the (001) plane and (ii)
their anisotropic distribution along the [001] and [100] directions. In addition,
excitonic effects are very important: The solution of the Bethe–Salpeter equation
indicates exciton binding energies of the order of 1.5 eV. Calculations that include
both quasiparticle and excitonic effects are in good agreement with the measured
reflectivity.'
article_type: original
author:
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: https://orcid.org/0000-0002-2134-3075
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- 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: 'Neufeld S, Bocchini A, Gerstmann U, Schindlmayr A, Schmidt WG. Potassium titanyl
phosphate (KTP) quasiparticle energies and optical response. Journal of Physics:
Materials. 2019;2:045003. doi:10.1088/2515-7639/ab29ba'
apa: 'Neufeld, S., Bocchini, A., Gerstmann, U., Schindlmayr, A., & Schmidt,
W. G. (2019). Potassium titanyl phosphate (KTP) quasiparticle energies and optical
response. Journal of Physics: Materials, 2, 045003. https://doi.org/10.1088/2515-7639/ab29ba'
bibtex: '@article{Neufeld_Bocchini_Gerstmann_Schindlmayr_Schmidt_2019, title={Potassium
titanyl phosphate (KTP) quasiparticle energies and optical response}, volume={2},
DOI={10.1088/2515-7639/ab29ba},
journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Neufeld,
Sergej and Bocchini, Adriana and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt,
Wolf Gero}, year={2019}, pages={045003} }'
chicago: 'Neufeld, Sergej, Adriana Bocchini, Uwe Gerstmann, Arno Schindlmayr, and
Wolf Gero Schmidt. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and
Optical Response.” Journal of Physics: Materials 2 (2019): 045003. https://doi.org/10.1088/2515-7639/ab29ba.'
ieee: 'S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt,
“Potassium titanyl phosphate (KTP) quasiparticle energies and optical response,”
Journal of Physics: Materials, vol. 2, p. 045003, 2019, doi: 10.1088/2515-7639/ab29ba.'
mla: 'Neufeld, Sergej, et al. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies
and Optical Response.” Journal of Physics: Materials, vol. 2, IOP Publishing,
2019, p. 045003, doi:10.1088/2515-7639/ab29ba.'
short: 'S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Journal
of Physics: Materials 2 (2019) 045003.'
date_created: 2019-09-19T14:34:16Z
date_updated: 2023-04-21T11:36:12Z
ddc:
- '530'
department:
- _id: '296'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '170'
- _id: '35'
doi: 10.1088/2515-7639/ab29ba
external_id:
isi:
- '000560410300003'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T09:07:18Z
date_updated: 2020-08-30T14:29:27Z
description: Creative Commons Attribution 3.0 Unported Public License (CC BY 3.0)
file_id: '18535'
file_name: Neufeld_2019_J._Phys._Mater._2_045003.pdf
file_size: 1481174
relation: main_file
title: Potassium titanyl phosphate (KTP) quasiparticle energies and optical response
file_date_updated: 2020-08-30T14:29:27Z
has_accepted_license: '1'
intvolume: ' 2'
isi: '1'
language:
- iso: eng
license: https://creativecommons.org/licenses/by/3.0/
oa: '1'
page: '045003'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: 'Journal of Physics: Materials'
publication_identifier:
eissn:
- 2515-7639
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
status: public
title: Potassium titanyl phosphate (KTP) quasiparticle energies and optical response
type: journal_article
user_id: '171'
volume: 2
year: '2019'
...
---
_id: '13429'
author:
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: https://orcid.org/0000-0002-2134-3075
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- 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: 'Bocchini A, Neufeld S, Gerstmann U, Schmidt WG. Oxygen and potassium vacancies
in KTP calculated from first principles. Journal of Physics: Condensed Matter.
2019;31:385401. doi:10.1088/1361-648x/ab295c'
apa: 'Bocchini, A., Neufeld, S., Gerstmann, U., & Schmidt, W. G. (2019). Oxygen
and potassium vacancies in KTP calculated from first principles. Journal of
Physics: Condensed Matter, 31, 385401. https://doi.org/10.1088/1361-648x/ab295c'
bibtex: '@article{Bocchini_Neufeld_Gerstmann_Schmidt_2019, title={Oxygen and potassium
vacancies in KTP calculated from first principles}, volume={31}, DOI={10.1088/1361-648x/ab295c},
journal={Journal of Physics: Condensed Matter}, author={Bocchini, Adriana and
Neufeld, Sergej and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2019}, pages={385401}
}'
chicago: 'Bocchini, Adriana, Sergej Neufeld, Uwe Gerstmann, and Wolf Gero Schmidt.
“Oxygen and Potassium Vacancies in KTP Calculated from First Principles.” Journal
of Physics: Condensed Matter 31 (2019): 385401. https://doi.org/10.1088/1361-648x/ab295c.'
ieee: 'A. Bocchini, S. Neufeld, U. Gerstmann, and W. G. Schmidt, “Oxygen and potassium
vacancies in KTP calculated from first principles,” Journal of Physics: Condensed
Matter, vol. 31, p. 385401, 2019, doi: 10.1088/1361-648x/ab295c.'
mla: 'Bocchini, Adriana, et al. “Oxygen and Potassium Vacancies in KTP Calculated
from First Principles.” Journal of Physics: Condensed Matter, vol. 31,
2019, p. 385401, doi:10.1088/1361-648x/ab295c.'
short: 'A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics:
Condensed Matter 31 (2019) 385401.'
date_created: 2019-09-20T12:22:27Z
date_updated: 2023-04-21T11:37:48Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '35'
doi: 10.1088/1361-648x/ab295c
intvolume: ' 31'
language:
- iso: eng
main_file_link:
- open_access: '1'
oa: '1'
page: '385401'
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'
- _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: 'Journal of Physics: Condensed Matter'
publication_identifier:
issn:
- 0953-8984
- 1361-648X
publication_status: published
status: public
title: Oxygen and potassium vacancies in KTP calculated from first principles
type: journal_article
user_id: '171'
volume: 31
year: '2019'
...