---
_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'
...
---
_id: '13418'
article_number: '413001'
author:
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Sanna S, Schmidt WG. LiNbO3 surfaces from a microscopic perspective. Journal
of Physics: Condensed Matter. 2017. doi:10.1088/1361-648x/aa818d'
apa: 'Sanna, S., & Schmidt, W. G. (2017). LiNbO3 surfaces from a microscopic
perspective. Journal of Physics: Condensed Matter. https://doi.org/10.1088/1361-648x/aa818d'
bibtex: '@article{Sanna_Schmidt_2017, title={LiNbO3 surfaces from a microscopic
perspective}, DOI={10.1088/1361-648x/aa818d},
number={413001}, journal={Journal of Physics: Condensed Matter}, author={Sanna,
Simone and Schmidt, Wolf Gero}, year={2017} }'
chicago: 'Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic
Perspective.” Journal of Physics: Condensed Matter, 2017. https://doi.org/10.1088/1361-648x/aa818d.'
ieee: 'S. Sanna and W. G. Schmidt, “LiNbO3 surfaces from a microscopic perspective,”
Journal of Physics: Condensed Matter, 2017.'
mla: 'Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic
Perspective.” Journal of Physics: Condensed Matter, 413001, 2017, doi:10.1088/1361-648x/aa818d.'
short: 'S. Sanna, W.G. Schmidt, Journal of Physics: Condensed Matter (2017).'
date_created: 2019-09-20T11:59:09Z
date_updated: 2022-01-06T06:51:35Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
doi: 10.1088/1361-648x/aa818d
funded_apc: '1'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
issn:
- 0953-8984
- 1361-648X
publication_status: published
status: public
title: LiNbO3 surfaces from a microscopic perspective
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '13803'
article_number: '465901'
author:
- first_name: P
full_name: Giannozzi, P
last_name: Giannozzi
- first_name: O
full_name: Andreussi, O
last_name: Andreussi
- first_name: T
full_name: Brumme, T
last_name: Brumme
- first_name: O
full_name: Bunau, O
last_name: Bunau
- first_name: M
full_name: Buongiorno Nardelli, M
last_name: Buongiorno Nardelli
- first_name: M
full_name: Calandra, M
last_name: Calandra
- first_name: R
full_name: Car, R
last_name: Car
- first_name: C
full_name: Cavazzoni, C
last_name: Cavazzoni
- first_name: D
full_name: Ceresoli, D
last_name: Ceresoli
- first_name: M
full_name: Cococcioni, M
last_name: Cococcioni
- first_name: N
full_name: Colonna, N
last_name: Colonna
- first_name: I
full_name: Carnimeo, I
last_name: Carnimeo
- first_name: A
full_name: Dal Corso, A
last_name: Dal Corso
- first_name: S
full_name: de Gironcoli, S
last_name: de Gironcoli
- first_name: P
full_name: Delugas, P
last_name: Delugas
- first_name: R A
full_name: DiStasio, R A
last_name: DiStasio
- first_name: A
full_name: Ferretti, A
last_name: Ferretti
- first_name: A
full_name: Floris, A
last_name: Floris
- first_name: G
full_name: Fratesi, G
last_name: Fratesi
- first_name: G
full_name: Fugallo, G
last_name: Fugallo
- first_name: R
full_name: Gebauer, R
last_name: Gebauer
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
- first_name: F
full_name: Giustino, F
last_name: Giustino
- first_name: T
full_name: Gorni, T
last_name: Gorni
- first_name: J
full_name: Jia, J
last_name: Jia
- first_name: M
full_name: Kawamura, M
last_name: Kawamura
- first_name: H-Y
full_name: Ko, H-Y
last_name: Ko
- first_name: A
full_name: Kokalj, A
last_name: Kokalj
- first_name: E
full_name: Küçükbenli, E
last_name: Küçükbenli
- first_name: M
full_name: Lazzeri, M
last_name: Lazzeri
- first_name: M
full_name: Marsili, M
last_name: Marsili
- first_name: N
full_name: Marzari, N
last_name: Marzari
- first_name: F
full_name: Mauri, F
last_name: Mauri
- first_name: N L
full_name: Nguyen, N L
last_name: Nguyen
- first_name: H-V
full_name: Nguyen, H-V
last_name: Nguyen
- first_name: A
full_name: Otero-de-la-Roza, A
last_name: Otero-de-la-Roza
- first_name: L
full_name: Paulatto, L
last_name: Paulatto
- first_name: S
full_name: Poncé, S
last_name: Poncé
- first_name: D
full_name: Rocca, D
last_name: Rocca
- first_name: R
full_name: Sabatini, R
last_name: Sabatini
- first_name: B
full_name: Santra, B
last_name: Santra
- first_name: M
full_name: Schlipf, M
last_name: Schlipf
- first_name: A P
full_name: Seitsonen, A P
last_name: Seitsonen
- first_name: A
full_name: Smogunov, A
last_name: Smogunov
- first_name: I
full_name: Timrov, I
last_name: Timrov
- first_name: T
full_name: Thonhauser, T
last_name: Thonhauser
- first_name: P
full_name: Umari, P
last_name: Umari
- first_name: N
full_name: Vast, N
last_name: Vast
- first_name: X
full_name: Wu, X
last_name: Wu
- first_name: S
full_name: Baroni, S
last_name: Baroni
citation:
ama: 'Giannozzi P, Andreussi O, Brumme T, et al. Advanced capabilities for materials
modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter.
2017;29(46). doi:10.1088/1361-648x/aa8f79'
apa: 'Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli,
M., Calandra, M., … Baroni, S. (2017). Advanced capabilities for materials modelling
with Quantum ESPRESSO. Journal of Physics: Condensed Matter, 29(46).
https://doi.org/10.1088/1361-648x/aa8f79'
bibtex: '@article{Giannozzi_Andreussi_Brumme_Bunau_Buongiorno Nardelli_Calandra_Car_Cavazzoni_Ceresoli_Cococcioni_et
al._2017, title={Advanced capabilities for materials modelling with Quantum ESPRESSO},
volume={29}, DOI={10.1088/1361-648x/aa8f79},
number={46465901}, journal={Journal of Physics: Condensed Matter}, author={Giannozzi,
P and Andreussi, O and Brumme, T and Bunau, O and Buongiorno Nardelli, M and Calandra,
M and Car, R and Cavazzoni, C and Ceresoli, D and Cococcioni, M and et al.}, year={2017}
}'
chicago: 'Giannozzi, P, O Andreussi, T Brumme, O Bunau, M Buongiorno Nardelli, M
Calandra, R Car, et al. “Advanced Capabilities for Materials Modelling with Quantum
ESPRESSO.” Journal of Physics: Condensed Matter 29, no. 46 (2017). https://doi.org/10.1088/1361-648x/aa8f79.'
ieee: 'P. Giannozzi et al., “Advanced capabilities for materials modelling
with Quantum ESPRESSO,” Journal of Physics: Condensed Matter, vol. 29,
no. 46, 2017.'
mla: 'Giannozzi, P., et al. “Advanced Capabilities for Materials Modelling with
Quantum ESPRESSO.” Journal of Physics: Condensed Matter, vol. 29, no. 46,
465901, 2017, doi:10.1088/1361-648x/aa8f79.'
short: 'P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli,
M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I.
Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R.A. DiStasio, A. Ferretti,
A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni,
J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili,
N. Marzari, F. Mauri, N.L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto,
S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A.P. Seitsonen, A. Smogunov,
I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni, Journal of Physics:
Condensed Matter 29 (2017).'
date_created: 2019-10-11T10:45:17Z
date_updated: 2022-01-06T06:51:45Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
doi: 10.1088/1361-648x/aa8f79
funded_apc: '1'
intvolume: ' 29'
issue: '46'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
issn:
- 0953-8984
- 1361-648X
publication_status: published
status: public
title: Advanced capabilities for materials modelling with Quantum ESPRESSO
type: journal_article
user_id: '16199'
volume: 29
year: '2017'
...
---
_id: '13922'
article_number: '445501'
author:
- first_name: Hong
full_name: Liu, Hong
last_name: Liu
- first_name: Dirk Florian
full_name: Heinze, Dirk Florian
id: '10904'
last_name: Heinze
- first_name: Huynh
full_name: Thanh Duc, Huynh
last_name: Thanh Duc
- first_name: Stefan
full_name: Schumacher, Stefan
id: '27271'
last_name: Schumacher
orcid: 0000-0003-4042-4951
- first_name: Torsten
full_name: Meier, Torsten
id: '344'
last_name: Meier
orcid: 0000-0001-8864-2072
citation:
ama: 'Liu H, Heinze DF, Thanh Duc H, Schumacher S, Meier T. Curvature effects in
the band structure of carbon nanotubes including spin–orbit coupling. Journal
of Physics: Condensed Matter. 2015;27(44). doi:10.1088/0953-8984/27/44/445501'
apa: 'Liu, H., Heinze, D. F., Thanh Duc, H., Schumacher, S., & Meier, T. (2015).
Curvature effects in the band structure of carbon nanotubes including spin–orbit
coupling. Journal of Physics: Condensed Matter, 27(44), Article
445501. https://doi.org/10.1088/0953-8984/27/44/445501'
bibtex: '@article{Liu_Heinze_Thanh Duc_Schumacher_Meier_2015, title={Curvature effects
in the band structure of carbon nanotubes including spin–orbit coupling}, volume={27},
DOI={10.1088/0953-8984/27/44/445501},
number={44445501}, journal={Journal of Physics: Condensed Matter}, author={Liu,
Hong and Heinze, Dirk Florian and Thanh Duc, Huynh and Schumacher, Stefan and
Meier, Torsten}, year={2015} }'
chicago: 'Liu, Hong, Dirk Florian Heinze, Huynh Thanh Duc, Stefan Schumacher, and
Torsten Meier. “Curvature Effects in the Band Structure of Carbon Nanotubes Including
Spin–Orbit Coupling.” Journal of Physics: Condensed Matter 27, no. 44 (2015).
https://doi.org/10.1088/0953-8984/27/44/445501.'
ieee: 'H. Liu, D. F. Heinze, H. Thanh Duc, S. Schumacher, and T. Meier, “Curvature
effects in the band structure of carbon nanotubes including spin–orbit coupling,”
Journal of Physics: Condensed Matter, vol. 27, no. 44, Art. no. 445501,
2015, doi: 10.1088/0953-8984/27/44/445501.'
mla: 'Liu, Hong, et al. “Curvature Effects in the Band Structure of Carbon Nanotubes
Including Spin–Orbit Coupling.” Journal of Physics: Condensed Matter, vol.
27, no. 44, 445501, 2015, doi:10.1088/0953-8984/27/44/445501.'
short: 'H. Liu, D.F. Heinze, H. Thanh Duc, S. Schumacher, T. Meier, Journal of Physics:
Condensed Matter 27 (2015).'
date_created: 2019-10-18T08:55:01Z
date_updated: 2023-03-26T21:11:50Z
department:
- _id: '15'
- _id: '170'
- _id: '293'
- _id: '297'
- _id: '230'
doi: 10.1088/0953-8984/27/44/445501
funded_apc: '1'
intvolume: ' 27'
issue: '44'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
issn:
- 0953-8984
- 1361-648X
publication_status: published
status: public
title: Curvature effects in the band structure of carbon nanotubes including spin–orbit
coupling
type: journal_article
user_id: '49063'
volume: 27
year: '2015'
...
---
_id: '22946'
abstract:
- lang: eng
text: The Kane–Mele model was previously used to describe effective spin–orbit couplings
(SOCs) in graphene. Here we extend this model and also incorporate curvature effects
to analyze the combined influence of SOC and curvature on the band structure of
carbon nanotubes (CNTs). The extended model then reproduces the chirality-dependent
asymmetric electron-hole splitting for semiconducting CNTs and in the band structure
for metallic CNTs shows an opening of the band gap and a change of the Fermi wave
vector with spin. For chiral semiconducting CNTs with large chiral angle we show
that the spin-splitting configuration of bands near the Fermi energy depends on
the value of $\text{mod}(2n+m,3)$ .
article_number: '445501'
author:
- first_name: Hong
full_name: Liu, Hong
last_name: Liu
- first_name: Dirk Florian
full_name: Heinze, Dirk Florian
id: '10904'
last_name: Heinze
- first_name: Huynh
full_name: Thanh Duc, Huynh
last_name: Thanh Duc
- first_name: Stefan
full_name: Schumacher, Stefan
id: '27271'
last_name: Schumacher
orcid: 0000-0003-4042-4951
- first_name: Torsten
full_name: Meier, Torsten
id: '344'
last_name: Meier
orcid: 0000-0001-8864-2072
citation:
ama: 'Liu H, Heinze DF, Thanh Duc H, Schumacher S, Meier T. Curvature effects in
the band structure of carbon nanotubes including spin–orbit coupling. Journal
of Physics: Condensed Matter. 2015;27(44). doi:10.1088/0953-8984/27/44/445501'
apa: 'Liu, H., Heinze, D. F., Thanh Duc, H., Schumacher, S., & Meier, T. (2015).
Curvature effects in the band structure of carbon nanotubes including spin–orbit
coupling. Journal of Physics: Condensed Matter, 27(44), Article
445501. https://doi.org/10.1088/0953-8984/27/44/445501'
bibtex: '@article{Liu_Heinze_Thanh Duc_Schumacher_Meier_2015, title={Curvature effects
in the band structure of carbon nanotubes including spin–orbit coupling}, volume={27},
DOI={10.1088/0953-8984/27/44/445501},
number={44445501}, journal={Journal of Physics: Condensed Matter}, author={Liu,
Hong and Heinze, Dirk Florian and Thanh Duc, Huynh and Schumacher, Stefan and
Meier, Torsten}, year={2015} }'
chicago: 'Liu, Hong, Dirk Florian Heinze, Huynh Thanh Duc, Stefan Schumacher, and
Torsten Meier. “Curvature Effects in the Band Structure of Carbon Nanotubes Including
Spin–Orbit Coupling.” Journal of Physics: Condensed Matter 27, no. 44 (2015).
https://doi.org/10.1088/0953-8984/27/44/445501.'
ieee: 'H. Liu, D. F. Heinze, H. Thanh Duc, S. Schumacher, and T. Meier, “Curvature
effects in the band structure of carbon nanotubes including spin–orbit coupling,”
Journal of Physics: Condensed Matter, vol. 27, no. 44, Art. no. 445501,
2015, doi: 10.1088/0953-8984/27/44/445501.'
mla: 'Liu, Hong, et al. “Curvature Effects in the Band Structure of Carbon Nanotubes
Including Spin–Orbit Coupling.” Journal of Physics: Condensed Matter, vol.
27, no. 44, 445501, 2015, doi:10.1088/0953-8984/27/44/445501.'
short: 'H. Liu, D.F. Heinze, H. Thanh Duc, S. Schumacher, T. Meier, Journal of Physics:
Condensed Matter 27 (2015).'
date_created: 2021-08-06T08:49:10Z
date_updated: 2023-04-16T21:25:28Z
department:
- _id: '15'
- _id: '170'
- _id: '293'
- _id: '297'
- _id: '230'
doi: 10.1088/0953-8984/27/44/445501
intvolume: ' 27'
issue: '44'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
issn:
- 0953-8984
- 1361-648X
publication_status: published
status: public
title: Curvature effects in the band structure of carbon nanotubes including spin–orbit
coupling
type: journal_article
user_id: '49063'
volume: 27
year: '2015'
...
---
_id: '13511'
article_number: '253201'
author:
- first_name: M
full_name: Landmann, M
last_name: Landmann
- first_name: T
full_name: Köhler, T
last_name: Köhler
- first_name: E
full_name: Rauls, E
last_name: Rauls
- first_name: T
full_name: Frauenheim, T
last_name: Frauenheim
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Landmann M, Köhler T, Rauls E, Frauenheim T, Schmidt WG. The atomic structure
of ternary amorphous TixSi1−xO2hybrid oxides. Journal of Physics: Condensed
Matter. 2014;26. doi:10.1088/0953-8984/26/25/253201'
apa: 'Landmann, M., Köhler, T., Rauls, E., Frauenheim, T., & Schmidt, W. G.
(2014). The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides. Journal
of Physics: Condensed Matter, 26. https://doi.org/10.1088/0953-8984/26/25/253201'
bibtex: '@article{Landmann_Köhler_Rauls_Frauenheim_Schmidt_2014, title={The atomic
structure of ternary amorphous TixSi1−xO2hybrid oxides}, volume={26}, DOI={10.1088/0953-8984/26/25/253201},
number={253201}, journal={Journal of Physics: Condensed Matter}, author={Landmann,
M and Köhler, T and Rauls, E and Frauenheim, T and Schmidt, Wolf Gero}, year={2014}
}'
chicago: 'Landmann, M, T Köhler, E Rauls, T Frauenheim, and Wolf Gero Schmidt. “The
Atomic Structure of Ternary Amorphous TixSi1−xO2hybrid Oxides.” Journal of
Physics: Condensed Matter 26 (2014). https://doi.org/10.1088/0953-8984/26/25/253201.'
ieee: 'M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, and W. G. Schmidt, “The
atomic structure of ternary amorphous TixSi1−xO2hybrid oxides,” Journal of
Physics: Condensed Matter, vol. 26, 2014.'
mla: 'Landmann, M., et al. “The Atomic Structure of Ternary Amorphous TixSi1−xO2hybrid
Oxides.” Journal of Physics: Condensed Matter, vol. 26, 253201, 2014, doi:10.1088/0953-8984/26/25/253201.'
short: 'M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, W.G. Schmidt, Journal of
Physics: Condensed Matter 26 (2014).'
date_created: 2019-09-30T13:31:47Z
date_updated: 2022-01-06T06:51:37Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
doi: 10.1088/0953-8984/26/25/253201
intvolume: ' 26'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
issn:
- 0953-8984
- 1361-648X
publication_status: published
status: public
title: The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides
type: journal_article
user_id: '16199'
volume: 26
year: '2014'
...
---
_id: '7260'
article_number: '325304'
author:
- first_name: D J
full_name: Carrad, D J
last_name: Carrad
- first_name: A M
full_name: Burke, A M
last_name: Burke
- first_name: P J
full_name: Reece, P J
last_name: Reece
- first_name: R W
full_name: Lyttleton, R W
last_name: Lyttleton
- first_name: D E J
full_name: Waddington, D E J
last_name: Waddington
- first_name: A
full_name: Rai, A
last_name: Rai
- first_name: Dirk
full_name: Reuter, Dirk
id: '37763'
last_name: Reuter
- first_name: A D
full_name: Wieck, A D
last_name: Wieck
- first_name: A P
full_name: Micolich, A P
last_name: Micolich
citation:
ama: 'Carrad DJ, Burke AM, Reece PJ, et al. The effect of (NH4)2Sxpassivation on
the (311)A GaAs surface and its use in AlGaAs/GaAs heterostructure devices. Journal
of Physics: Condensed Matter. 2013;25(32). doi:10.1088/0953-8984/25/32/325304'
apa: 'Carrad, D. J., Burke, A. M., Reece, P. J., Lyttleton, R. W., Waddington, D.
E. J., Rai, A., … Micolich, A. P. (2013). The effect of (NH4)2Sxpassivation on
the (311)A GaAs surface and its use in AlGaAs/GaAs heterostructure devices. Journal
of Physics: Condensed Matter, 25(32). https://doi.org/10.1088/0953-8984/25/32/325304'
bibtex: '@article{Carrad_Burke_Reece_Lyttleton_Waddington_Rai_Reuter_Wieck_Micolich_2013,
title={The effect of (NH4)2Sxpassivation on the (311)A GaAs surface and its use
in AlGaAs/GaAs heterostructure devices}, volume={25}, DOI={10.1088/0953-8984/25/32/325304},
number={32325304}, journal={Journal of Physics: Condensed Matter}, publisher={IOP
Publishing}, author={Carrad, D J and Burke, A M and Reece, P J and Lyttleton,
R W and Waddington, D E J and Rai, A and Reuter, Dirk and Wieck, A D and Micolich,
A P}, year={2013} }'
chicago: 'Carrad, D J, A M Burke, P J Reece, R W Lyttleton, D E J Waddington, A
Rai, Dirk Reuter, A D Wieck, and A P Micolich. “The Effect of (NH4)2Sxpassivation
on the (311)A GaAs Surface and Its Use in AlGaAs/GaAs Heterostructure Devices.”
Journal of Physics: Condensed Matter 25, no. 32 (2013). https://doi.org/10.1088/0953-8984/25/32/325304.'
ieee: 'D. J. Carrad et al., “The effect of (NH4)2Sxpassivation on the (311)A
GaAs surface and its use in AlGaAs/GaAs heterostructure devices,” Journal of
Physics: Condensed Matter, vol. 25, no. 32, 2013.'
mla: 'Carrad, D. J., et al. “The Effect of (NH4)2Sxpassivation on the (311)A GaAs
Surface and Its Use in AlGaAs/GaAs Heterostructure Devices.” Journal of Physics:
Condensed Matter, vol. 25, no. 32, 325304, IOP Publishing, 2013, doi:10.1088/0953-8984/25/32/325304.'
short: 'D.J. Carrad, A.M. Burke, P.J. Reece, R.W. Lyttleton, D.E.J. Waddington,
A. Rai, D. Reuter, A.D. Wieck, A.P. Micolich, Journal of Physics: Condensed Matter
25 (2013).'
date_created: 2019-01-30T12:57:16Z
date_updated: 2022-01-06T07:03:31Z
department:
- _id: '15'
- _id: '230'
doi: 10.1088/0953-8984/25/32/325304
intvolume: ' 25'
issue: '32'
language:
- iso: eng
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
issn:
- 0953-8984
- 1361-648X
publication_status: published
publisher: IOP Publishing
status: public
title: The effect of (NH4)2Sxpassivation on the (311)A GaAs surface and its use in
AlGaAs/GaAs heterostructure devices
type: journal_article
user_id: '42514'
volume: 25
year: '2013'
...
---
_id: '4111'
abstract:
- lang: eng
text: "In this article we study the elemental distribution and solute solubility
in nanocrystalline alloys of immiscible components near restricted equilibrium
for the case of the binary Cu–Ag system. As predicted from thermodynamic considerations,
a grain boundary segregated monophase alloy is observed in the annealed mechanically
alloyed state for low Ag content by using atom probe tomography. From the detected
Ag solute grain boundary enrichment the\r\nsegregation free enthalpy is estimated
to range between -25 and -49 kJ mol^-1 following the McLean equation, in agreement
with values reported for coarse-grained Cu–Ag. The extension of the alloying range
is described by a two-domain thermodynamic model that considers the excess free
volume in the grain boundaries and the strain in the strain interior on the basis
of the universal equation of state at negative pressure. To access the grain boundary
volumetric strain experimentally, a method based on a combination of density measurements
and microscopical quantification of closed pore areas is presented. Moreover,
we apply x-ray diffraction line broadening analysis to determine the local strain
amplitude, which yields a root-mean-square microstrain of \x180.3% for a grain
size of \x1830 nm. It is shown that the grain boundary free volume represents
the major origin for the global solubility enhancement in\r\nnanocrystalline Cu–Ag
at 503 K."
article_number: 115401 (9 pp.)
article_type: original
author:
- first_name: Thomas
full_name: Riedl, Thomas
id: '36950'
last_name: Riedl
- first_name: A
full_name: Kirchner, A
last_name: Kirchner
- first_name: K
full_name: Eymann, K
last_name: Eymann
- first_name: A
full_name: Shariq, A
last_name: Shariq
- first_name: R
full_name: Schlesiger, R
last_name: Schlesiger
- first_name: G
full_name: Schmitz, G
last_name: Schmitz
- first_name: M
full_name: Ruhnow, M
last_name: Ruhnow
- first_name: B
full_name: Kieback, B
last_name: Kieback
citation:
ama: 'Riedl T, Kirchner A, Eymann K, et al. Elemental distribution, solute solubility
and defect free volume in nanocrystalline restricted-equilibrium Cu–Ag alloys.
Journal of Physics: Condensed Matter. 2013;25(11). doi:10.1088/0953-8984/25/11/115401'
apa: 'Riedl, T., Kirchner, A., Eymann, K., Shariq, A., Schlesiger, R., Schmitz,
G., … Kieback, B. (2013). Elemental distribution, solute solubility and defect
free volume in nanocrystalline restricted-equilibrium Cu–Ag alloys. Journal
of Physics: Condensed Matter, 25(11). https://doi.org/10.1088/0953-8984/25/11/115401'
bibtex: '@article{Riedl_Kirchner_Eymann_Shariq_Schlesiger_Schmitz_Ruhnow_Kieback_2013,
title={Elemental distribution, solute solubility and defect free volume in nanocrystalline
restricted-equilibrium Cu–Ag alloys}, volume={25}, DOI={10.1088/0953-8984/25/11/115401},
number={11115401 (9 pp.)}, journal={Journal of Physics: Condensed Matter}, publisher={IOP
Publishing}, author={Riedl, Thomas and Kirchner, A and Eymann, K and Shariq, A
and Schlesiger, R and Schmitz, G and Ruhnow, M and Kieback, B}, year={2013} }'
chicago: 'Riedl, Thomas, A Kirchner, K Eymann, A Shariq, R Schlesiger, G Schmitz,
M Ruhnow, and B Kieback. “Elemental Distribution, Solute Solubility and Defect
Free Volume in Nanocrystalline Restricted-Equilibrium Cu–Ag Alloys.” Journal
of Physics: Condensed Matter 25, no. 11 (2013). https://doi.org/10.1088/0953-8984/25/11/115401.'
ieee: 'T. Riedl et al., “Elemental distribution, solute solubility and defect
free volume in nanocrystalline restricted-equilibrium Cu–Ag alloys,” Journal
of Physics: Condensed Matter, vol. 25, no. 11, 2013.'
mla: 'Riedl, Thomas, et al. “Elemental Distribution, Solute Solubility and Defect
Free Volume in Nanocrystalline Restricted-Equilibrium Cu–Ag Alloys.” Journal
of Physics: Condensed Matter, vol. 25, no. 11, 115401 (9 pp.), IOP Publishing,
2013, doi:10.1088/0953-8984/25/11/115401.'
short: 'T. Riedl, A. Kirchner, K. Eymann, A. Shariq, R. Schlesiger, G. Schmitz,
M. Ruhnow, B. Kieback, Journal of Physics: Condensed Matter 25 (2013).'
date_created: 2018-08-23T13:18:34Z
date_updated: 2022-01-06T07:00:18Z
ddc:
- '530'
department:
- _id: '15'
- _id: '286'
doi: 10.1088/0953-8984/25/11/115401
file:
- access_level: closed
content_type: application/pdf
creator: hclaudia
date_created: 2018-08-23T13:21:21Z
date_updated: 2018-08-23T13:21:21Z
file_id: '4112'
file_name: Elemental distribution, solute solubility and defect free volume in nanocrystalline
restricted-equilibrium Cu-Ag alloys.pdf
file_size: 1116530
relation: main_file
success: 1
file_date_updated: 2018-08-23T13:21:21Z
has_accepted_license: '1'
intvolume: ' 25'
issue: '11'
language:
- iso: eng
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
issn:
- 0953-8984
- 1361-648X
publication_status: published
publisher: IOP Publishing
status: public
title: Elemental distribution, solute solubility and defect free volume in nanocrystalline
restricted-equilibrium Cu–Ag alloys
type: journal_article
user_id: '55706'
volume: 25
year: '2013'
...
---
_id: '7325'
article_number: '165801'
author:
- first_name: J
full_name: Schuster, J
last_name: Schuster
- first_name: T Y
full_name: Kim, T Y
last_name: Kim
- first_name: E
full_name: Batke, E
last_name: Batke
- first_name: Dirk
full_name: Reuter, Dirk
id: '37763'
last_name: Reuter
- first_name: A D
full_name: Wieck, A D
last_name: Wieck
citation:
ama: 'Schuster J, Kim TY, Batke E, Reuter D, Wieck AD. Photoluminescence lineshape
features of carbon δ-doped GaAs heterostructures. Journal of Physics: Condensed
Matter. 2012;24(16). doi:10.1088/0953-8984/24/16/165801'
apa: 'Schuster, J., Kim, T. Y., Batke, E., Reuter, D., & Wieck, A. D. (2012).
Photoluminescence lineshape features of carbon δ-doped GaAs heterostructures.
Journal of Physics: Condensed Matter, 24(16). https://doi.org/10.1088/0953-8984/24/16/165801'
bibtex: '@article{Schuster_Kim_Batke_Reuter_Wieck_2012, title={Photoluminescence
lineshape features of carbon δ-doped GaAs heterostructures}, volume={24}, DOI={10.1088/0953-8984/24/16/165801},
number={16165801}, journal={Journal of Physics: Condensed Matter}, publisher={IOP
Publishing}, author={Schuster, J and Kim, T Y and Batke, E and Reuter, Dirk and
Wieck, A D}, year={2012} }'
chicago: 'Schuster, J, T Y Kim, E Batke, Dirk Reuter, and A D Wieck. “Photoluminescence
Lineshape Features of Carbon δ-Doped GaAs Heterostructures.” Journal of Physics:
Condensed Matter 24, no. 16 (2012). https://doi.org/10.1088/0953-8984/24/16/165801.'
ieee: 'J. Schuster, T. Y. Kim, E. Batke, D. Reuter, and A. D. Wieck, “Photoluminescence
lineshape features of carbon δ-doped GaAs heterostructures,” Journal of Physics:
Condensed Matter, vol. 24, no. 16, 2012.'
mla: 'Schuster, J., et al. “Photoluminescence Lineshape Features of Carbon δ-Doped
GaAs Heterostructures.” Journal of Physics: Condensed Matter, vol. 24,
no. 16, 165801, IOP Publishing, 2012, doi:10.1088/0953-8984/24/16/165801.'
short: 'J. Schuster, T.Y. Kim, E. Batke, D. Reuter, A.D. Wieck, Journal of Physics:
Condensed Matter 24 (2012).'
date_created: 2019-01-31T10:53:35Z
date_updated: 2022-01-06T07:03:35Z
department:
- _id: '15'
- _id: '230'
doi: 10.1088/0953-8984/24/16/165801
intvolume: ' 24'
issue: '16'
language:
- iso: eng
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
issn:
- 0953-8984
- 1361-648X
publication_status: published
publisher: IOP Publishing
status: public
title: Photoluminescence lineshape features of carbon δ-doped GaAs heterostructures
type: journal_article
user_id: '42514'
volume: 24
year: '2012'
...
---
_id: '13545'
article_number: '195503'
author:
- first_name: M
full_name: Landmann, M
last_name: Landmann
- first_name: E
full_name: Rauls, E
last_name: Rauls
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Landmann M, Rauls E, Schmidt WG. The electronic structure and optical response
of rutile, anatase and brookite TiO2. Journal of Physics: Condensed Matter.
2012;24. doi:10.1088/0953-8984/24/19/195503'
apa: 'Landmann, M., Rauls, E., & Schmidt, W. G. (2012). The electronic structure
and optical response of rutile, anatase and brookite TiO2. Journal of Physics:
Condensed Matter, 24. https://doi.org/10.1088/0953-8984/24/19/195503'
bibtex: '@article{Landmann_Rauls_Schmidt_2012, title={The electronic structure and
optical response of rutile, anatase and brookite TiO2}, volume={24}, DOI={10.1088/0953-8984/24/19/195503},
number={195503}, journal={Journal of Physics: Condensed Matter}, author={Landmann,
M and Rauls, E and Schmidt, Wolf Gero}, year={2012} }'
chicago: 'Landmann, M, E Rauls, and Wolf Gero Schmidt. “The Electronic Structure
and Optical Response of Rutile, Anatase and Brookite TiO2.” Journal of Physics:
Condensed Matter 24 (2012). https://doi.org/10.1088/0953-8984/24/19/195503.'
ieee: 'M. Landmann, E. Rauls, and W. G. Schmidt, “The electronic structure and optical
response of rutile, anatase and brookite TiO2,” Journal of Physics: Condensed
Matter, vol. 24, 2012.'
mla: 'Landmann, M., et al. “The Electronic Structure and Optical Response of Rutile,
Anatase and Brookite TiO2.” Journal of Physics: Condensed Matter, vol.
24, 195503, 2012, doi:10.1088/0953-8984/24/19/195503.'
short: 'M. Landmann, E. Rauls, W.G. Schmidt, Journal of Physics: Condensed Matter
24 (2012).'
date_created: 2019-09-30T14:51:40Z
date_updated: 2022-01-06T06:51:38Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
doi: 10.1088/0953-8984/24/19/195503
intvolume: ' 24'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
issn:
- 0953-8984
- 1361-648X
publication_status: published
status: public
title: The electronic structure and optical response of rutile, anatase and brookite
TiO2
type: journal_article
user_id: '16199'
volume: 24
year: '2012'
...