---
_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. Physical Review Letters. 2024;132(7). doi:10.1103/physrevlett.132.076201
apa: Krenz, M., Gerstmann, U., & Schmidt, W. G. (2024). Defect-Assisted Exciton
Transfer across the Tetracene-Si(111):H Interface. Physical Review Letters,
132(7), Article 076201. https://doi.org/10.1103/physrevlett.132.076201
bibtex: '@article{Krenz_Gerstmann_Schmidt_2024, title={Defect-Assisted Exciton Transfer
across the Tetracene-Si(111):H Interface}, volume={132}, DOI={10.1103/physrevlett.132.076201},
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.” Physical Review Letters
132, no. 7 (2024). https://doi.org/10.1103/physrevlett.132.076201.
ieee: 'M. Krenz, U. Gerstmann, and W. G. Schmidt, “Defect-Assisted Exciton Transfer
across the Tetracene-Si(111):H Interface,” Physical Review Letters, vol.
132, no. 7, Art. no. 076201, 2024, doi: 10.1103/physrevlett.132.076201.'
mla: Krenz, Marvin, et al. “Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H
Interface.” Physical Review Letters, vol. 132, no. 7, 076201, American
Physical Society (APS), 2024, doi:10.1103/physrevlett.132.076201.
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: '49634'
article_number: '045410'
author:
- first_name: Isaac Azahel
full_name: Ruiz Alvarado, Isaac Azahel
id: '79462'
last_name: Ruiz Alvarado
orcid: 0000-0002-4710-1170
- first_name: Mohammad Amin
full_name: Zare Pour, Mohammad Amin
last_name: Zare Pour
- first_name: Thomas
full_name: Hannappel, Thomas
last_name: Hannappel
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Ruiz Alvarado IA, Zare Pour MA, Hannappel T, Schmidt WG. Structural fingerprints
in the reflectance anisotropy of AlInP(001). Physical Review B. 2023;108(4).
doi:10.1103/physrevb.108.045410
apa: Ruiz Alvarado, I. A., Zare Pour, M. A., Hannappel, T., & Schmidt, W. G.
(2023). Structural fingerprints in the reflectance anisotropy of AlInP(001). Physical
Review B, 108(4), Article 045410. https://doi.org/10.1103/physrevb.108.045410
bibtex: '@article{Ruiz Alvarado_Zare Pour_Hannappel_Schmidt_2023, title={Structural
fingerprints in the reflectance anisotropy of AlInP(001)}, volume={108}, DOI={10.1103/physrevb.108.045410},
number={4045410}, journal={Physical Review B}, publisher={American Physical Society
(APS)}, author={Ruiz Alvarado, Isaac Azahel and Zare Pour, Mohammad Amin and Hannappel,
Thomas and Schmidt, Wolf Gero}, year={2023} }'
chicago: Ruiz Alvarado, Isaac Azahel, Mohammad Amin Zare Pour, Thomas Hannappel,
and Wolf Gero Schmidt. “Structural Fingerprints in the Reflectance Anisotropy
of AlInP(001).” Physical Review B 108, no. 4 (2023). https://doi.org/10.1103/physrevb.108.045410.
ieee: 'I. A. Ruiz Alvarado, M. A. Zare Pour, T. Hannappel, and W. G. Schmidt, “Structural
fingerprints in the reflectance anisotropy of AlInP(001),” Physical Review
B, vol. 108, no. 4, Art. no. 045410, 2023, doi: 10.1103/physrevb.108.045410.'
mla: Ruiz Alvarado, Isaac Azahel, et al. “Structural Fingerprints in the Reflectance
Anisotropy of AlInP(001).” Physical Review B, vol. 108, no. 4, 045410,
American Physical Society (APS), 2023, doi:10.1103/physrevb.108.045410.
short: I.A. Ruiz Alvarado, M.A. Zare Pour, T. Hannappel, W.G. Schmidt, Physical
Review B 108 (2023).
date_created: 2023-12-14T12:10:58Z
date_updated: 2023-12-14T12:24:25Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
doi: 10.1103/physrevb.108.045410
intvolume: ' 108'
issue: '4'
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
publisher: American Physical Society (APS)
status: public
title: Structural fingerprints in the reflectance anisotropy of AlInP(001)
type: journal_article
user_id: '79462'
volume: 108
year: '2023'
...
---
_id: '54852'
abstract:
- lang: eng
text: The crystal family of potassium titanyl phosphate (KTiOPO4) is a promising
material group for applications in quantum and nonlinear optics. The fabrication
of low-loss optical waveguides, as well as high-grade periodically poled ferroelectric
domain structures, requires a profound understanding of the material properties
and crystal structure. In this regard, Raman spectroscopy offers the possibility
to study and visualize domain structures, strain, defects, and the local stoichiometry,
which are all factors impacting device performance. However, the accurate interpretation
of Raman spectra and their changes with respect to extrinsic and intrinsic defects
requires a thorough assignment of the Raman modes to their respective crystal
features, which to date is only partly conducted based on phenomenological modelling.
To address this issue, we calculated the phonon spectra of potassium titanyl phosphate
and the related compounds rubidium titanyl phosphate (RbTiOPO4) and potassium
titanyl arsenate (KTiOAsO4) based on density functional theory and compared them
with experimental data. Overall, this allows us to assign various spectral features
to eigenmodes of lattice substructures with improved detail compared to previous
assignments. Nevertheless, the analysis also shows that not all features of the
spectra can unambigiously be explained yet. A possible explanation might be that
defects or long range fields not included in the modeling play a crucial rule
for the resulting Raman spectrum. In conclusion, this work provides an improved
foundation into the vibrational properties in the KTiOPO4 material family.
article_number: '1423'
author:
- first_name: Sergej
full_name: Neufeld, Sergej
last_name: Neufeld
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Laura
full_name: Padberg, Laura
id: '40300'
last_name: Padberg
- first_name: Christof
full_name: Eigner, Christof
id: '13244'
last_name: Eigner
orcid: https://orcid.org/0000-0002-5693-3083
- first_name: Gerhard
full_name: Berth, Gerhard
id: '53'
last_name: Berth
- first_name: Christine
full_name: Silberhorn, Christine
id: '26263'
last_name: Silberhorn
- first_name: Lukas M.
full_name: Eng, Lukas M.
last_name: Eng
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Michael
full_name: Rüsing, Michael
id: '22501'
last_name: Rüsing
orcid: 0000-0003-4682-4577
citation:
ama: Neufeld S, Gerstmann U, Padberg L, et al. Vibrational Properties of the Potassium
Titanyl Phosphate Crystal Family. Crystals. 2023;13(10). doi:10.3390/cryst13101423
apa: Neufeld, S., Gerstmann, U., Padberg, L., Eigner, C., Berth, G., Silberhorn,
C., Eng, L. M., Schmidt, W. G., & Rüsing, M. (2023). Vibrational Properties
of the Potassium Titanyl Phosphate Crystal Family. Crystals, 13(10),
Article 1423. https://doi.org/10.3390/cryst13101423
bibtex: '@article{Neufeld_Gerstmann_Padberg_Eigner_Berth_Silberhorn_Eng_Schmidt_Rüsing_2023,
title={Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family},
volume={13}, DOI={10.3390/cryst13101423},
number={101423}, journal={Crystals}, publisher={MDPI AG}, author={Neufeld, Sergej
and Gerstmann, Uwe and Padberg, Laura and Eigner, Christof and Berth, Gerhard
and Silberhorn, Christine and Eng, Lukas M. and Schmidt, Wolf Gero and Rüsing,
Michael}, year={2023} }'
chicago: Neufeld, Sergej, Uwe Gerstmann, Laura Padberg, Christof Eigner, Gerhard
Berth, Christine Silberhorn, Lukas M. Eng, Wolf Gero Schmidt, and Michael Rüsing.
“Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals
13, no. 10 (2023). https://doi.org/10.3390/cryst13101423.
ieee: 'S. Neufeld et al., “Vibrational Properties of the Potassium Titanyl
Phosphate Crystal Family,” Crystals, vol. 13, no. 10, Art. no. 1423, 2023,
doi: 10.3390/cryst13101423.'
mla: Neufeld, Sergej, et al. “Vibrational Properties of the Potassium Titanyl Phosphate
Crystal Family.” Crystals, vol. 13, no. 10, 1423, MDPI AG, 2023, doi:10.3390/cryst13101423.
short: S. Neufeld, U. Gerstmann, L. Padberg, C. Eigner, G. Berth, C. Silberhorn,
L.M. Eng, W.G. Schmidt, M. Rüsing, Crystals 13 (2023).
date_created: 2024-06-24T06:15:00Z
date_updated: 2024-06-24T06:30:23Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '288'
- _id: '230'
- _id: '429'
doi: 10.3390/cryst13101423
intvolume: ' 13'
issue: '10'
language:
- iso: eng
project:
- _id: '53'
grant_number: '231447078'
name: 'TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden
Konzepten zu funktionellen Strukturen'
publication: Crystals
publication_identifier:
issn:
- 2073-4352
publication_status: published
publisher: MDPI AG
status: public
title: Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family
type: journal_article
user_id: '16199'
volume: 13
year: '2023'
...
---
_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: '54853'
abstract:
- lang: eng
text: The nitrogen-vacancy (NV) centers (NCVSi)− in 4H silicon carbide (SiC)
constitute an ensemble of spin S = 1 solid state qubits interacting with the surrounding
14N and 29Si nuclei. As quantum applications based on a polarization transfer
from the electron spin to the nuclei require the knowledge of the electron–nuclear
interaction parameters, we have used high-frequency (94 GHz) electron–nuclear
double resonance spectroscopy combined with first-principles density functional
theory to investigate the hyperfine and nuclear quadrupole interactions of the
basal and axial NV centers. We observed that the four inequivalent NV configurations
(hk, kh, hh, and kk) exhibit different electron–nuclear interaction parameters,
suggesting that each NV center may act as a separate optically addressable qubit.
Finally, we rationalized the observed differences in terms of distinctions in
the local atomic structures of the NV configurations. Thus, our results provide
the basic knowledge for an extension of quantum protocols involving the 14N nuclear
spin.
author:
- first_name: F. F.
full_name: Murzakhanov, F. F.
last_name: Murzakhanov
- first_name: M. A.
full_name: Sadovnikova, M. A.
last_name: Sadovnikova
- first_name: G. V.
full_name: Mamin, G. V.
last_name: Mamin
- first_name: S. S.
full_name: Nagalyuk, S. S.
last_name: Nagalyuk
- first_name: H. J.
full_name: von Bardeleben, H. J.
last_name: von Bardeleben
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Timur
full_name: Biktagirov, Timur
id: '65612'
last_name: Biktagirov
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: V. A.
full_name: Soltamov, V. A.
last_name: Soltamov
citation:
ama: 'Murzakhanov FF, Sadovnikova MA, Mamin GV, et al. 14N Hyperfine and nuclear
interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz)
ENDOR study. Journal of Applied Physics. 2023;134(12). doi:10.1063/5.0170099'
apa: 'Murzakhanov, F. F., Sadovnikova, M. A., Mamin, G. V., Nagalyuk, S. S., von
Bardeleben, H. J., Schmidt, W. G., Biktagirov, T., Gerstmann, U., & Soltamov,
V. A. (2023). 14N Hyperfine and nuclear interactions of axial and basal NV centers
in 4H-SiC: A high frequency (94 GHz) ENDOR study. Journal of Applied Physics,
134(12). https://doi.org/10.1063/5.0170099'
bibtex: '@article{Murzakhanov_Sadovnikova_Mamin_Nagalyuk_von Bardeleben_Schmidt_Biktagirov_Gerstmann_Soltamov_2023,
title={14N Hyperfine and nuclear interactions of axial and basal NV centers in
4H-SiC: A high frequency (94 GHz) ENDOR study}, volume={134}, DOI={10.1063/5.0170099},
number={12}, journal={Journal of Applied Physics}, publisher={AIP Publishing},
author={Murzakhanov, F. F. and Sadovnikova, M. A. and Mamin, G. V. and Nagalyuk,
S. S. and von Bardeleben, H. J. and Schmidt, Wolf Gero and Biktagirov, Timur and
Gerstmann, Uwe and Soltamov, V. A.}, year={2023} }'
chicago: 'Murzakhanov, F. F., M. A. Sadovnikova, G. V. Mamin, S. S. Nagalyuk, H.
J. von Bardeleben, Wolf Gero Schmidt, Timur Biktagirov, Uwe Gerstmann, and V.
A. Soltamov. “14N Hyperfine and Nuclear Interactions of Axial and Basal NV Centers
in 4H-SiC: A High Frequency (94 GHz) ENDOR Study.” Journal of Applied Physics
134, no. 12 (2023). https://doi.org/10.1063/5.0170099.'
ieee: 'F. F. Murzakhanov et al., “14N Hyperfine and nuclear interactions
of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study,”
Journal of Applied Physics, vol. 134, no. 12, 2023, doi: 10.1063/5.0170099.'
mla: 'Murzakhanov, F. F., et al. “14N Hyperfine and Nuclear Interactions of Axial
and Basal NV Centers in 4H-SiC: A High Frequency (94 GHz) ENDOR Study.” Journal
of Applied Physics, vol. 134, no. 12, AIP Publishing, 2023, doi:10.1063/5.0170099.'
short: F.F. Murzakhanov, M.A. Sadovnikova, G.V. Mamin, S.S. Nagalyuk, H.J. von Bardeleben,
W.G. Schmidt, T. Biktagirov, U. Gerstmann, V.A. Soltamov, Journal of Applied Physics
134 (2023).
date_created: 2024-06-24T06:18:17Z
date_updated: 2024-06-24T06:30:19Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '27'
- _id: '230'
doi: 10.1063/5.0170099
intvolume: ' 134'
issue: '12'
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Journal of Applied Physics
publication_identifier:
issn:
- 0021-8979
- 1089-7550
publication_status: published
publisher: AIP Publishing
status: public
title: '14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC:
A high frequency (94 GHz) ENDOR study'
type: journal_article
user_id: '16199'
volume: 134
year: '2023'
...
---
_id: '54851'
abstract:
- lang: eng
text: Composites of different graphene oxide types, TiO2
materials, and especially synthetic routes influence the photocatalytic activity
of the resulting material.
author:
- first_name: Marta
full_name: Rosenthal, Marta
last_name: Rosenthal
- first_name: Timur
full_name: Biktagirov, Timur
id: '65612'
last_name: Biktagirov
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: René
full_name: Wilhelm, René
last_name: Wilhelm
citation:
ama: Rosenthal M, Biktagirov T, Schmidt WG, Wilhelm R. Synthesis of new graphene
oxide/TiO2 and TiO2/SiO2 nanocomposites and their
evaluation as photocatalysts. Catalysis Science & Technology. 2023;13(15):4367-4377.
doi:10.1039/d3cy00461a
apa: Rosenthal, M., Biktagirov, T., Schmidt, W. G., & Wilhelm, R. (2023). Synthesis
of new graphene oxide/TiO2 and TiO2/SiO2 nanocomposites
and their evaluation as photocatalysts. Catalysis Science & Technology,
13(15), 4367–4377. https://doi.org/10.1039/d3cy00461a
bibtex: '@article{Rosenthal_Biktagirov_Schmidt_Wilhelm_2023, title={Synthesis of
new graphene oxide/TiO2 and TiO2/SiO2 nanocomposites
and their evaluation as photocatalysts}, volume={13}, DOI={10.1039/d3cy00461a},
number={15}, journal={Catalysis Science & Technology}, publisher={Royal
Society of Chemistry (RSC)}, author={Rosenthal, Marta and Biktagirov, Timur and
Schmidt, Wolf Gero and Wilhelm, René}, year={2023}, pages={4367–4377} }'
chicago: 'Rosenthal, Marta, Timur Biktagirov, Wolf Gero Schmidt, and René Wilhelm.
“Synthesis of New Graphene Oxide/TiO2 and TiO2/SiO2
Nanocomposites and Their Evaluation as Photocatalysts.” Catalysis Science &
Technology 13, no. 15 (2023): 4367–77. https://doi.org/10.1039/d3cy00461a.'
ieee: 'M. Rosenthal, T. Biktagirov, W. G. Schmidt, and R. Wilhelm, “Synthesis of
new graphene oxide/TiO2 and TiO2/SiO2 nanocomposites
and their evaluation as photocatalysts,” Catalysis Science & Technology,
vol. 13, no. 15, pp. 4367–4377, 2023, doi: 10.1039/d3cy00461a.'
mla: Rosenthal, Marta, et al. “Synthesis of New Graphene Oxide/TiO2 and
TiO2/SiO2 Nanocomposites and Their Evaluation as Photocatalysts.”
Catalysis Science & Technology, vol. 13, no. 15, Royal Society
of Chemistry (RSC), 2023, pp. 4367–77, doi:10.1039/d3cy00461a.
short: M. Rosenthal, T. Biktagirov, W.G. Schmidt, R. Wilhelm, Catalysis Science
& Technology 13 (2023) 4367–4377.
date_created: 2024-06-24T06:12:50Z
date_updated: 2024-06-24T06:30:04Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '27'
- _id: '230'
doi: 10.1039/d3cy00461a
intvolume: ' 13'
issue: '15'
language:
- iso: eng
page: 4367-4377
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Catalysis Science & Technology
publication_identifier:
issn:
- 2044-4753
- 2044-4761
publication_status: published
publisher: Royal Society of Chemistry (RSC)
status: public
title: Synthesis of new graphene oxide/TiO2 and TiO2/SiO2
nanocomposites and their evaluation as photocatalysts
type: journal_article
user_id: '16199'
volume: 13
year: '2023'
...
---
_id: '54850'
author:
- first_name: Lukas
full_name: Meier, Lukas
last_name: Meier
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Meier L, Schmidt WG. Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride
Si(001) Surfaces: Interface Bonding and Electronic Properties. The Journal
of Physical Chemistry C. 2023;127(4):1973-1980. doi:10.1021/acs.jpcc.2c07316'
apa: 'Meier, L., & Schmidt, W. G. (2023). Adsorption of Cyclic (Alkyl) (Amino)
Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties.
The Journal of Physical Chemistry C, 127(4), 1973–1980. https://doi.org/10.1021/acs.jpcc.2c07316'
bibtex: '@article{Meier_Schmidt_2023, title={Adsorption of Cyclic (Alkyl) (Amino)
Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties},
volume={127}, DOI={10.1021/acs.jpcc.2c07316},
number={4}, journal={The Journal of Physical Chemistry C}, publisher={American
Chemical Society (ACS)}, author={Meier, Lukas and Schmidt, Wolf Gero}, year={2023},
pages={1973–1980} }'
chicago: 'Meier, Lukas, and Wolf Gero Schmidt. “Adsorption of Cyclic (Alkyl) (Amino)
Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties.”
The Journal of Physical Chemistry C 127, no. 4 (2023): 1973–80. https://doi.org/10.1021/acs.jpcc.2c07316.'
ieee: 'L. Meier and W. G. Schmidt, “Adsorption of Cyclic (Alkyl) (Amino) Carbenes
on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties,”
The Journal of Physical Chemistry C, vol. 127, no. 4, pp. 1973–1980, 2023,
doi: 10.1021/acs.jpcc.2c07316.'
mla: 'Meier, Lukas, and Wolf Gero Schmidt. “Adsorption of Cyclic (Alkyl) (Amino)
Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties.”
The Journal of Physical Chemistry C, vol. 127, no. 4, American Chemical
Society (ACS), 2023, pp. 1973–80, doi:10.1021/acs.jpcc.2c07316.'
short: L. Meier, W.G. Schmidt, The Journal of Physical Chemistry C 127 (2023) 1973–1980.
date_created: 2024-06-24T06:10:39Z
date_updated: 2024-06-24T06:30:35Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '27'
- _id: '230'
doi: 10.1021/acs.jpcc.2c07316
intvolume: ' 127'
issue: '4'
language:
- iso: eng
page: 1973-1980
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: The Journal of Physical Chemistry C
publication_identifier:
issn:
- 1932-7447
- 1932-7455
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: 'Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces:
Interface Bonding and Electronic Properties'
type: journal_article
user_id: '16199'
volume: 127
year: '2023'
...
---
_id: '43827'
abstract:
- lang: eng
text: A series of new organic donor–π–acceptor dyes incorporating a diquat moiety
as a novel electron-acceptor unit have been synthesized and characterized. The
analytical data were supported by DFT calculations. These dyes were explored in
the aerobic thiocyanation of indoles and pyrroles. Here they showed a high photocatalytic
activity under visible light, giving isolated yields of up to 97 %. In addition,
the photocatalytic activity of standalone diquat and methyl viologen through formation
of an electron donor acceptor complex is presented.
article_type: original
author:
- first_name: Armin
full_name: Meier, Armin
last_name: Meier
- first_name: Sabuhi
full_name: Badalov, Sabuhi
id: '78800'
last_name: Badalov
orcid: 0000-0002-8481-4161
- first_name: Timur
full_name: Biktagirov, Timur
id: '65612'
last_name: Biktagirov
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: René
full_name: Wilhelm, René
last_name: Wilhelm
citation:
ama: 'Meier A, Badalov S, Biktagirov T, Schmidt WG, Wilhelm R. Diquat Based Dyes:
A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation. Chemistry
– A European Journal. 2023;29(22):e202203541. doi:10.1002/chem.202203541'
apa: 'Meier, A., Badalov, S., Biktagirov, T., Schmidt, W. G., & Wilhelm, R.
(2023). Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in
Aerobic Thiocyanation. Chemistry – A European Journal, 29(22), e202203541.
https://doi.org/10.1002/chem.202203541'
bibtex: '@article{Meier_Badalov_Biktagirov_Schmidt_Wilhelm_2023, title={Diquat Based
Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation},
volume={29}, DOI={10.1002/chem.202203541},
number={22}, journal={Chemistry – A European Journal}, publisher={Wiley}, author={Meier,
Armin and Badalov, Sabuhi and Biktagirov, Timur and Schmidt, Wolf Gero and Wilhelm,
René}, year={2023}, pages={e202203541} }'
chicago: 'Meier, Armin, Sabuhi Badalov, Timur Biktagirov, Wolf Gero Schmidt, and
René Wilhelm. “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their
Use in Aerobic Thiocyanation.” Chemistry – A European Journal 29, no. 22
(2023): e202203541. https://doi.org/10.1002/chem.202203541.'
ieee: 'A. Meier, S. Badalov, T. Biktagirov, W. G. Schmidt, and R. Wilhelm, “Diquat
Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation,”
Chemistry – A European Journal, vol. 29, no. 22, p. e202203541, 2023, doi:
10.1002/chem.202203541.'
mla: 'Meier, Armin, et al. “Diquat Based Dyes: A New Class of Photoredox Catalysts
and Their Use in Aerobic Thiocyanation.” Chemistry – A European Journal,
vol. 29, no. 22, Wiley, 2023, p. e202203541, doi:10.1002/chem.202203541.'
short: A. Meier, S. Badalov, T. Biktagirov, W.G. Schmidt, R. Wilhelm, Chemistry
– A European Journal 29 (2023) e202203541.
date_created: 2023-04-16T18:14:24Z
date_updated: 2023-06-26T02:29:15Z
department:
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
doi: 10.1002/chem.202203541
extern: '1'
issue: '22'
keyword:
- General Chemistry
- Catalysis
- Organic Chemistry
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202203541
oa: '1'
page: ' e202203541'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Chemistry – A European Journal
publication_identifier:
issn:
- 0947-6539
- 1521-3765
publication_status: published
publisher: Wiley
related_material:
link:
- relation: supplementary_material
url: https://chemistry-europe.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fchem.202203541&file=chem202203541-sup-0001-misc_information.pdf
status: public
title: 'Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic
Thiocyanation'
type: journal_article
user_id: '78800'
volume: ' 29'
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: '61360'
author:
- first_name: Andreas
full_name: Hajduk, Andreas
last_name: Hajduk
- first_name: Mohammad Amin
full_name: Zare Pour, Mohammad Amin
last_name: Zare Pour
- first_name: Agnieszka
full_name: Paszuk, Agnieszka
last_name: Paszuk
- first_name: Margot
full_name: Guidat, Margot
last_name: Guidat
- first_name: Mario
full_name: Löw, Mario
last_name: Löw
- first_name: Fabian
full_name: Ullmann, Fabian
last_name: Ullmann
- first_name: Dominik C.
full_name: Moritz, Dominik C.
last_name: Moritz
- first_name: Jan P.
full_name: Hofmann, Jan P.
last_name: Hofmann
- first_name: Stefan
full_name: Krischok, Stefan
last_name: Krischok
- first_name: Erich
full_name: Runge, Erich
last_name: Runge
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Wolfram
full_name: Jaegermann, Wolfram
last_name: Jaegermann
- first_name: Matthias M.
full_name: May, Matthias M.
last_name: May
- first_name: Thomas
full_name: Hannappel, Thomas
last_name: Hannappel
citation:
ama: 'Hajduk A, Zare Pour MA, Paszuk A, et al. (Photo-)electrochemical reactions
on semiconductor surfaces, part B: III-V surfaces–atomic and electronic structure.
In: Encyclopedia of Solid-Liquid Interfaces. Elsevier; 2023. doi:10.1016/b978-0-323-85669-0.00113-6'
apa: 'Hajduk, A., Zare Pour, M. A., Paszuk, A., Guidat, M., Löw, M., Ullmann, F.,
Moritz, D. C., Hofmann, J. P., Krischok, S., Runge, E., Schmidt, W. G., Jaegermann,
W., May, M. M., & Hannappel, T. (2023). (Photo-)electrochemical reactions
on semiconductor surfaces, part B: III-V surfaces–atomic and electronic structure.
In Encyclopedia of Solid-Liquid Interfaces. Elsevier. https://doi.org/10.1016/b978-0-323-85669-0.00113-6'
bibtex: '@inbook{Hajduk_Zare Pour_Paszuk_Guidat_Löw_Ullmann_Moritz_Hofmann_Krischok_Runge_et
al._2023, title={(Photo-)electrochemical reactions on semiconductor surfaces,
part B: III-V surfaces–atomic and electronic structure}, DOI={10.1016/b978-0-323-85669-0.00113-6},
booktitle={Encyclopedia of Solid-Liquid Interfaces}, publisher={Elsevier}, author={Hajduk,
Andreas and Zare Pour, Mohammad Amin and Paszuk, Agnieszka and Guidat, Margot
and Löw, Mario and Ullmann, Fabian and Moritz, Dominik C. and Hofmann, Jan P.
and Krischok, Stefan and Runge, Erich and et al.}, year={2023} }'
chicago: 'Hajduk, Andreas, Mohammad Amin Zare Pour, Agnieszka Paszuk, Margot Guidat,
Mario Löw, Fabian Ullmann, Dominik C. Moritz, et al. “(Photo-)Electrochemical
Reactions on Semiconductor Surfaces, Part B: III-V Surfaces–Atomic and Electronic
Structure.” In Encyclopedia of Solid-Liquid Interfaces. Elsevier, 2023.
https://doi.org/10.1016/b978-0-323-85669-0.00113-6.'
ieee: 'A. Hajduk et al., “(Photo-)electrochemical reactions on semiconductor
surfaces, part B: III-V surfaces–atomic and electronic structure,” in Encyclopedia
of Solid-Liquid Interfaces, Elsevier, 2023.'
mla: 'Hajduk, Andreas, et al. “(Photo-)Electrochemical Reactions on Semiconductor
Surfaces, Part B: III-V Surfaces–Atomic and Electronic Structure.” Encyclopedia
of Solid-Liquid Interfaces, Elsevier, 2023, doi:10.1016/b978-0-323-85669-0.00113-6.'
short: 'A. Hajduk, M.A. Zare Pour, A. Paszuk, M. Guidat, M. Löw, F. Ullmann, D.C.
Moritz, J.P. Hofmann, S. Krischok, E. Runge, W.G. Schmidt, W. Jaegermann, M.M.
May, T. Hannappel, in: Encyclopedia of Solid-Liquid Interfaces, Elsevier, 2023.'
date_created: 2025-09-18T11:55:30Z
date_updated: 2025-09-18T12:00:59Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
- _id: '27'
doi: 10.1016/b978-0-323-85669-0.00113-6
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Encyclopedia of Solid-Liquid Interfaces
publication_identifier:
isbn:
- '9780323856706'
publication_status: published
publisher: Elsevier
status: public
title: '(Photo-)electrochemical reactions on semiconductor surfaces, part B: III-V
surfaces–atomic and electronic structure'
type: book_chapter
user_id: '16199'
year: '2023'
...
---
_id: '54849'
abstract:
- lang: eng
text: The third‐order susceptibility of lithium
niobate (LiNbO3) is calculated within a Berry‐phase formulation
of the dynamical polarization based on the electronic structure obtained within
density‐functional theory (DFT). Maximum values of the order of m V are calculated
for photon energies between 1.2 and 2 eV, i.e., in the lower half of the optical
bandgap of lithium niobate. Both free and bound electron (bi)polarons are found
to lead to a remarkable enhancement of the third‐order susceptibility for photon
energies below 1 eV.
author:
- first_name: Agnieszka L.
full_name: Kozub, Agnieszka 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: 'Kozub AL, Gerstmann U, Schmidt WG. Third‐Order Susceptibility of Lithium Niobate:
Influence of Polarons and Bipolarons. physica status solidi (b). 2022;260(2).
doi:10.1002/pssb.202200453'
apa: 'Kozub, A. L., Gerstmann, U., & Schmidt, W. G. (2022). Third‐Order Susceptibility
of Lithium Niobate: Influence of Polarons and Bipolarons. Physica Status Solidi
(b), 260(2). https://doi.org/10.1002/pssb.202200453'
bibtex: '@article{Kozub_Gerstmann_Schmidt_2022, title={Third‐Order Susceptibility
of Lithium Niobate: Influence of Polarons and Bipolarons}, volume={260}, DOI={10.1002/pssb.202200453}, number={2},
journal={physica status solidi (b)}, publisher={Wiley}, author={Kozub, Agnieszka
L. and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2022} }'
chicago: 'Kozub, Agnieszka L., Uwe Gerstmann, and Wolf Gero Schmidt. “Third‐Order
Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons.” Physica
Status Solidi (b) 260, no. 2 (2022). https://doi.org/10.1002/pssb.202200453.'
ieee: 'A. L. Kozub, U. Gerstmann, and W. G. Schmidt, “Third‐Order Susceptibility
of Lithium Niobate: Influence of Polarons and Bipolarons,” physica status solidi
(b), vol. 260, no. 2, 2022, doi: 10.1002/pssb.202200453.'
mla: 'Kozub, Agnieszka L., et al. “Third‐Order Susceptibility of Lithium Niobate:
Influence of Polarons and Bipolarons.” Physica Status Solidi (b), vol.
260, no. 2, Wiley, 2022, doi:10.1002/pssb.202200453.'
short: A.L. Kozub, U. Gerstmann, W.G. Schmidt, Physica Status Solidi (b) 260 (2022).
date_created: 2024-06-24T05:59:11Z
date_updated: 2024-06-24T06:02:58Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '230'
- _id: '429'
- _id: '27'
doi: 10.1002/pssb.202200453
intvolume: ' 260'
issue: '2'
language:
- iso: eng
project:
- _id: '53'
grant_number: '231447078'
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: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: physica status solidi (b)
publication_identifier:
issn:
- 0370-1972
- 1521-3951
publication_status: published
publisher: Wiley
status: public
title: 'Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons'
type: journal_article
user_id: '16199'
volume: 260
year: '2022'
...
---
_id: '37711'
abstract:
- lang: eng
text: AbstractPolarons 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.
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. Applied Physics A. 2022;128:480. doi:10.1007/s00339-022-05577-y
apa: Krenz, M., Gerstmann, U., & Schmidt, W. G. (2022). Bound polaron formation
in lithium niobate from ab initio molecular dynamics. Applied Physics A,
128, 480. https://doi.org/10.1007/s00339-022-05577-y
bibtex: '@article{Krenz_Gerstmann_Schmidt_2022, title={Bound polaron formation in
lithium niobate from ab initio molecular dynamics}, volume={128}, DOI={10.1007/s00339-022-05577-y},
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.” Applied Physics A
128 (2022): 480. https://doi.org/10.1007/s00339-022-05577-y.'
ieee: 'M. Krenz, U. Gerstmann, and W. G. Schmidt, “Bound polaron formation in lithium
niobate from ab initio molecular dynamics,” Applied Physics A, vol. 128,
p. 480, 2022, doi: 10.1007/s00339-022-05577-y.'
mla: Krenz, Marvin, et al. “Bound Polaron Formation in Lithium Niobate from Ab Initio
Molecular Dynamics.” Applied Physics A, vol. 128, Springer Science and
Business Media LLC, 2022, p. 480, doi:10.1007/s00339-022-05577-y.
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: '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: '26627'
abstract:
- lang: eng
text: Many-body perturbation theory based on density-functional theory calculations
is used to determine the quasiparticle band structures and the dielectric functions
of the isomorphic ferroelectrics rubidium titanyl phosphate (RbTiOPO4) and potassium
titanyl arsenide (KTiOAsO4). Self-energy corrections of more than 2 eV are found
to widen the transport band gaps of both materials considerably to 5.3 and 5.2
eV, respectively. At the same time, both materials are characterized by strong
exciton binding energies of 1.4 and 1.5 eV, respectively. The solution of the
Bethe-Salpeter equation based on the quasiparticle energies results in onsets
of the optical absorption within the range of the measured data.
article_number: '015002'
article_type: original
author:
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- 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, Schindlmayr A, Schmidt WG. Quasiparticle energies and optical response
of RbTiOPO4 and KTiOAsO4. Journal of Physics: Materials. 2022;5(1). doi:10.1088/2515-7639/ac3384'
apa: 'Neufeld, S., Schindlmayr, A., & Schmidt, W. G. (2022). Quasiparticle energies
and optical response of RbTiOPO4 and KTiOAsO4. Journal of Physics: Materials,
5(1), Article 015002. https://doi.org/10.1088/2515-7639/ac3384'
bibtex: '@article{Neufeld_Schindlmayr_Schmidt_2022, title={Quasiparticle energies
and optical response of RbTiOPO4 and KTiOAsO4}, volume={5}, DOI={10.1088/2515-7639/ac3384},
number={1015002}, journal={Journal of Physics: Materials}, publisher={IOP Publishing},
author={Neufeld, Sergej and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2022}
}'
chicago: 'Neufeld, Sergej, Arno Schindlmayr, and Wolf Gero Schmidt. “Quasiparticle
Energies and Optical Response of RbTiOPO4 and KTiOAsO4.” Journal of Physics:
Materials 5, no. 1 (2022). https://doi.org/10.1088/2515-7639/ac3384.'
ieee: 'S. Neufeld, A. Schindlmayr, and W. G. Schmidt, “Quasiparticle energies and
optical response of RbTiOPO4 and KTiOAsO4,” Journal of Physics: Materials,
vol. 5, no. 1, Art. no. 015002, 2022, doi: 10.1088/2515-7639/ac3384.'
mla: 'Neufeld, Sergej, et al. “Quasiparticle Energies and Optical Response of RbTiOPO4
and KTiOAsO4.” Journal of Physics: Materials, vol. 5, no. 1, 015002, IOP
Publishing, 2022, doi:10.1088/2515-7639/ac3384.'
short: 'S. Neufeld, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials
5 (2022).'
date_created: 2021-10-20T13:00:04Z
date_updated: 2023-04-20T14:01:16Z
ddc:
- '530'
department:
- _id: '296'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '15'
- _id: '170'
- _id: '35'
doi: 10.1088/2515-7639/ac3384
external_id:
isi:
- '000721060500001'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2021-11-22T17:57:00Z
date_updated: 2021-11-22T17:57:00Z
description: Creative Commons Attribution 4.0 International Public License (CC BY
4.0)
file_id: '27705'
file_name: Neufeld_2022_J._Phys._Mater._5_015002.pdf
file_size: 2687065
relation: main_file
title: Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4
file_date_updated: 2021-11-22T17:57:00Z
funded_apc: '1'
has_accepted_license: '1'
intvolume: ' 5'
isi: '1'
issue: '1'
language:
- iso: eng
oa: '1'
project:
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _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: '168'
name: 'TRR 142 - B07: TRR 142 - Subproject B07'
publication: 'Journal of Physics: Materials'
publication_identifier:
eissn:
- 2515-7639
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
status: public
title: Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4
type: journal_article
user_id: '16199'
volume: 5
year: '2022'
...
---
_id: '37656'
article_number: '2200308'
author:
- first_name: Luis Joel
full_name: Glahn, Luis Joel
last_name: Glahn
- first_name: Isaac Azahel
full_name: Ruiz Alvarado, Isaac Azahel
id: '79462'
last_name: Ruiz Alvarado
orcid: 0000-0002-4710-1170
- first_name: Sergej
full_name: Neufeld, Sergej
last_name: Neufeld
- first_name: Mohammad Amin
full_name: Zare Pour, Mohammad Amin
last_name: Zare Pour
- first_name: Agnieszka
full_name: Paszuk, Agnieszka
last_name: Paszuk
- first_name: David
full_name: Ostheimer, David
last_name: Ostheimer
- first_name: Sahar
full_name: Shekarabi, Sahar
last_name: Shekarabi
- first_name: Oleksandr
full_name: Romanyuk, Oleksandr
last_name: Romanyuk
- first_name: Dominik Christian
full_name: Moritz, Dominik Christian
last_name: Moritz
- first_name: Jan Philipp
full_name: Hofmann, Jan Philipp
last_name: Hofmann
- first_name: Wolfram
full_name: Jaegermann, Wolfram
last_name: Jaegermann
- first_name: Thomas
full_name: Hannappel, Thomas
last_name: Hannappel
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Glahn LJ, Ruiz Alvarado IA, Neufeld S, et al. Clean and Hydrogen‐Adsorbed
AlInP(001) Surfaces: Structures and Electronic Properties. physica status solidi
(b). 2022;259(11). doi:10.1002/pssb.202200308'
apa: 'Glahn, L. J., Ruiz Alvarado, I. A., Neufeld, S., Zare Pour, M. A., Paszuk,
A., Ostheimer, D., Shekarabi, S., Romanyuk, O., Moritz, D. C., Hofmann, J. P.,
Jaegermann, W., Hannappel, T., & Schmidt, W. G. (2022). Clean and Hydrogen‐Adsorbed
AlInP(001) Surfaces: Structures and Electronic Properties. Physica Status Solidi
(b), 259(11), Article 2200308. https://doi.org/10.1002/pssb.202200308'
bibtex: '@article{Glahn_Ruiz Alvarado_Neufeld_Zare Pour_Paszuk_Ostheimer_Shekarabi_Romanyuk_Moritz_Hofmann_et
al._2022, title={Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and
Electronic Properties}, volume={259}, DOI={10.1002/pssb.202200308},
number={112200308}, journal={physica status solidi (b)}, publisher={Wiley}, author={Glahn,
Luis Joel and Ruiz Alvarado, Isaac Azahel and Neufeld, Sergej and Zare Pour, Mohammad
Amin and Paszuk, Agnieszka and Ostheimer, David and Shekarabi, Sahar and Romanyuk,
Oleksandr and Moritz, Dominik Christian and Hofmann, Jan Philipp and et al.},
year={2022} }'
chicago: 'Glahn, Luis Joel, Isaac Azahel Ruiz Alvarado, Sergej Neufeld, Mohammad
Amin Zare Pour, Agnieszka Paszuk, David Ostheimer, Sahar Shekarabi, et al. “Clean
and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties.”
Physica Status Solidi (b) 259, no. 11 (2022). https://doi.org/10.1002/pssb.202200308.'
ieee: 'L. J. Glahn et al., “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces:
Structures and Electronic Properties,” physica status solidi (b), vol.
259, no. 11, Art. no. 2200308, 2022, doi: 10.1002/pssb.202200308.'
mla: 'Glahn, Luis Joel, et al. “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces:
Structures and Electronic Properties.” Physica Status Solidi (b), vol.
259, no. 11, 2200308, Wiley, 2022, doi:10.1002/pssb.202200308.'
short: L.J. Glahn, I.A. Ruiz Alvarado, S. Neufeld, M.A. Zare Pour, A. Paszuk, D.
Ostheimer, S. Shekarabi, O. Romanyuk, D.C. Moritz, J.P. Hofmann, W. Jaegermann,
T. Hannappel, W.G. Schmidt, Physica Status Solidi (b) 259 (2022).
date_created: 2023-01-20T09:19:43Z
date_updated: 2023-04-20T13:59:01Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
doi: 10.1002/pssb.202200308
intvolume: ' 259'
issue: '11'
keyword:
- Condensed Matter Physics
- Electronic
- Optical and Magnetic Materials
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: physica status solidi (b)
publication_identifier:
issn:
- 0370-1972
- 1521-3951
publication_status: published
publisher: Wiley
status: public
title: 'Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic
Properties'
type: journal_article
user_id: '16199'
volume: 259
year: '2022'
...
---
_id: '37710'
author:
- first_name: Isaac Azahel
full_name: Ruiz Alvarado, Isaac Azahel
id: '79462'
last_name: Ruiz Alvarado
orcid: 0000-0002-4710-1170
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Ruiz Alvarado IA, Schmidt WG. Water/InP(001) from Density Functional Theory.
ACS Omega. 2022;7(23):19355-19364. doi:10.1021/acsomega.2c00948
apa: Ruiz Alvarado, I. A., & Schmidt, W. G. (2022). Water/InP(001) from Density
Functional Theory. ACS Omega, 7(23), 19355–19364. https://doi.org/10.1021/acsomega.2c00948
bibtex: '@article{Ruiz Alvarado_Schmidt_2022, title={Water/InP(001) from Density
Functional Theory}, volume={7}, DOI={10.1021/acsomega.2c00948},
number={23}, journal={ACS Omega}, publisher={American Chemical Society (ACS)},
author={Ruiz Alvarado, Isaac Azahel and Schmidt, Wolf Gero}, year={2022}, pages={19355–19364}
}'
chicago: 'Ruiz Alvarado, Isaac Azahel, and Wolf Gero Schmidt. “Water/InP(001) from
Density Functional Theory.” ACS Omega 7, no. 23 (2022): 19355–64. https://doi.org/10.1021/acsomega.2c00948.'
ieee: 'I. A. Ruiz Alvarado and W. G. Schmidt, “Water/InP(001) from Density Functional
Theory,” ACS Omega, vol. 7, no. 23, pp. 19355–19364, 2022, doi: 10.1021/acsomega.2c00948.'
mla: Ruiz Alvarado, Isaac Azahel, and Wolf Gero Schmidt. “Water/InP(001) from Density
Functional Theory.” ACS Omega, vol. 7, no. 23, American Chemical Society
(ACS), 2022, pp. 19355–64, doi:10.1021/acsomega.2c00948.
short: I.A. Ruiz Alvarado, W.G. Schmidt, ACS Omega 7 (2022) 19355–19364.
date_created: 2023-01-20T11:16:22Z
date_updated: 2023-04-20T13:59:34Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
doi: 10.1021/acsomega.2c00948
intvolume: ' 7'
issue: '23'
keyword:
- General Chemical Engineering
- General Chemistry
language:
- iso: eng
page: 19355-19364
project:
- _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
publisher: American Chemical Society (ACS)
status: public
title: Water/InP(001) from Density Functional Theory
type: journal_article
user_id: '16199'
volume: 7
year: '2022'
...
---
_id: '37681'
author:
- first_name: Dominik Christian
full_name: Moritz, Dominik Christian
last_name: Moritz
- first_name: Isaac Azahel
full_name: Ruiz Alvarado, Isaac Azahel
id: '79462'
last_name: Ruiz Alvarado
orcid: 0000-0002-4710-1170
- first_name: Mohammad Amin
full_name: Zare Pour, Mohammad Amin
last_name: Zare Pour
- first_name: Agnieszka
full_name: Paszuk, Agnieszka
last_name: Paszuk
- first_name: Tilo
full_name: Frieß, Tilo
last_name: Frieß
- first_name: Erich
full_name: Runge, Erich
last_name: Runge
- first_name: Jan P.
full_name: Hofmann, Jan P.
last_name: Hofmann
- first_name: Thomas
full_name: Hannappel, Thomas
last_name: Hannappel
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Wolfram
full_name: Jaegermann, Wolfram
last_name: Jaegermann
citation:
ama: 'Moritz DC, Ruiz Alvarado IA, Zare Pour MA, et al. P-Terminated InP (001) Surfaces:
Surface Band Bending and Reactivity to Water. ACS Applied Materials &
Interfaces. 2022;14(41):47255-47261. doi:10.1021/acsami.2c13352'
apa: 'Moritz, D. C., Ruiz Alvarado, I. A., Zare Pour, M. A., Paszuk, A., Frieß,
T., Runge, E., Hofmann, J. P., Hannappel, T., Schmidt, W. G., & Jaegermann,
W. (2022). P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity
to Water. ACS Applied Materials & Interfaces, 14(41), 47255–47261.
https://doi.org/10.1021/acsami.2c13352'
bibtex: '@article{Moritz_Ruiz Alvarado_Zare Pour_Paszuk_Frieß_Runge_Hofmann_Hannappel_Schmidt_Jaegermann_2022,
title={P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to
Water}, volume={14}, DOI={10.1021/acsami.2c13352},
number={41}, journal={ACS Applied Materials & Interfaces}, publisher={American
Chemical Society (ACS)}, author={Moritz, Dominik Christian and Ruiz Alvarado,
Isaac Azahel and Zare Pour, Mohammad Amin and Paszuk, Agnieszka and Frieß, Tilo
and Runge, Erich and Hofmann, Jan P. and Hannappel, Thomas and Schmidt, Wolf Gero
and Jaegermann, Wolfram}, year={2022}, pages={47255–47261} }'
chicago: 'Moritz, Dominik Christian, Isaac Azahel Ruiz Alvarado, Mohammad Amin Zare
Pour, Agnieszka Paszuk, Tilo Frieß, Erich Runge, Jan P. Hofmann, Thomas Hannappel,
Wolf Gero Schmidt, and Wolfram Jaegermann. “P-Terminated InP (001) Surfaces: Surface
Band Bending and Reactivity to Water.” ACS Applied Materials & Interfaces
14, no. 41 (2022): 47255–61. https://doi.org/10.1021/acsami.2c13352.'
ieee: 'D. C. Moritz et al., “P-Terminated InP (001) Surfaces: Surface Band
Bending and Reactivity to Water,” ACS Applied Materials & Interfaces,
vol. 14, no. 41, pp. 47255–47261, 2022, doi: 10.1021/acsami.2c13352.'
mla: 'Moritz, Dominik Christian, et al. “P-Terminated InP (001) Surfaces: Surface
Band Bending and Reactivity to Water.” ACS Applied Materials & Interfaces,
vol. 14, no. 41, American Chemical Society (ACS), 2022, pp. 47255–61, doi:10.1021/acsami.2c13352.'
short: D.C. Moritz, I.A. Ruiz Alvarado, M.A. Zare Pour, A. Paszuk, T. Frieß, E.
Runge, J.P. Hofmann, T. Hannappel, W.G. Schmidt, W. Jaegermann, ACS Applied Materials
& Interfaces 14 (2022) 47255–47261.
date_created: 2023-01-20T10:02:58Z
date_updated: 2023-04-20T14:30:51Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
doi: 10.1021/acsami.2c13352
intvolume: ' 14'
issue: '41'
keyword:
- General Materials Science
language:
- iso: eng
page: 47255-47261
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: ACS Applied Materials & Interfaces
publication_identifier:
issn:
- 1944-8244
- 1944-8252
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: 'P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water'
type: journal_article
user_id: '16199'
volume: 14
year: '2022'
...
---
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author:
- first_name: Marsel
full_name: Karmo, Marsel
last_name: Karmo
- first_name: Isaac Azahel
full_name: Ruiz Alvarado, Isaac Azahel
id: '79462'
last_name: Ruiz Alvarado
orcid: 0000-0002-4710-1170
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Erich
full_name: Runge, Erich
last_name: Runge
citation:
ama: Karmo M, Ruiz Alvarado IA, Schmidt WG, Runge E. Reconstructions of the As-Terminated
GaAs(001) Surface Exposed to Atomic Hydrogen. ACS Omega. 2022;7(6):5064-5068.
doi:10.1021/acsomega.1c06019
apa: Karmo, M., Ruiz Alvarado, I. A., Schmidt, W. G., & Runge, E. (2022). Reconstructions
of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen. ACS Omega,
7(6), 5064–5068. https://doi.org/10.1021/acsomega.1c06019
bibtex: '@article{Karmo_Ruiz Alvarado_Schmidt_Runge_2022, title={Reconstructions
of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen}, volume={7},
DOI={10.1021/acsomega.1c06019},
number={6}, journal={ACS Omega}, publisher={American Chemical Society (ACS)},
author={Karmo, Marsel and Ruiz Alvarado, Isaac Azahel and Schmidt, Wolf Gero and
Runge, Erich}, year={2022}, pages={5064–5068} }'
chicago: 'Karmo, Marsel, Isaac Azahel Ruiz Alvarado, Wolf Gero Schmidt, and Erich
Runge. “Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic
Hydrogen.” ACS Omega 7, no. 6 (2022): 5064–68. https://doi.org/10.1021/acsomega.1c06019.'
ieee: 'M. Karmo, I. A. Ruiz Alvarado, W. G. Schmidt, and E. Runge, “Reconstructions
of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen,” ACS Omega,
vol. 7, no. 6, pp. 5064–5068, 2022, doi: 10.1021/acsomega.1c06019.'
mla: Karmo, Marsel, et al. “Reconstructions of the As-Terminated GaAs(001) Surface
Exposed to Atomic Hydrogen.” ACS Omega, vol. 7, no. 6, American Chemical
Society (ACS), 2022, pp. 5064–68, doi:10.1021/acsomega.1c06019.
short: M. Karmo, I.A. Ruiz Alvarado, W.G. Schmidt, E. Runge, ACS Omega 7 (2022)
5064–5068.
date_created: 2023-01-20T11:25:13Z
date_updated: 2023-04-20T14:31:21Z
department:
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- _id: '170'
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- _id: '230'
- _id: '35'
doi: 10.1021/acsomega.1c06019
intvolume: ' 7'
issue: '6'
keyword:
- General Chemical Engineering
- General Chemistry
language:
- iso: eng
page: 5064-5068
publication: ACS Omega
publication_identifier:
issn:
- 2470-1343
- 2470-1343
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen
type: journal_article
user_id: '16199'
volume: 7
year: '2022'
...
---
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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
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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
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...
---
_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:
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name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
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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'
...