---
_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: '22310'
author:
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: https://orcid.org/0000-0002-2134-3075
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Neufeld S, Bocchini A, Schmidt WG. Potassium titanyl phosphate Z- and Y-cut
surfaces from density-functional theory. Physical Review Materials. Published
online 2021. doi:10.1103/physrevmaterials.5.064407
apa: Neufeld, S., Bocchini, A., & Schmidt, W. G. (2021). Potassium titanyl phosphate
Z- and Y-cut surfaces from density-functional theory. Physical Review Materials.
https://doi.org/10.1103/physrevmaterials.5.064407
bibtex: '@article{Neufeld_Bocchini_Schmidt_2021, title={Potassium titanyl phosphate
Z- and Y-cut surfaces from density-functional theory}, DOI={10.1103/physrevmaterials.5.064407},
journal={Physical Review Materials}, author={Neufeld, Sergej and Bocchini, Adriana
and Schmidt, Wolf Gero}, year={2021} }'
chicago: Neufeld, Sergej, Adriana Bocchini, and Wolf Gero Schmidt. “Potassium Titanyl
Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.” Physical Review
Materials, 2021. https://doi.org/10.1103/physrevmaterials.5.064407.
ieee: 'S. Neufeld, A. Bocchini, and W. G. Schmidt, “Potassium titanyl phosphate
Z- and Y-cut surfaces from density-functional theory,” Physical Review Materials,
2021, doi: 10.1103/physrevmaterials.5.064407.'
mla: Neufeld, Sergej, et al. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces
from Density-Functional Theory.” Physical Review Materials, 2021, doi:10.1103/physrevmaterials.5.064407.
short: S. Neufeld, A. Bocchini, W.G. Schmidt, Physical Review Materials (2021).
date_created: 2021-06-14T17:34:35Z
date_updated: 2023-04-20T14:08:07Z
department:
- _id: '15'
- _id: '295'
- _id: '170'
- _id: '429'
- _id: '230'
- _id: '35'
doi: 10.1103/physrevmaterials.5.064407
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '53'
name: 'TRR 142: TRR 142'
- _id: '55'
name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '69'
name: 'TRR 142 - B4: TRR 142 - Subproject B4'
publication: Physical Review Materials
publication_identifier:
issn:
- 2475-9953
publication_status: published
status: public
title: Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory
type: journal_article
user_id: '16199'
year: '2021'
...
---
_id: '17068'
author:
- first_name: Christian
full_name: Braun, Christian
last_name: Braun
- 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: S.
full_name: Sanna, S.
last_name: Sanna
- first_name: J.
full_name: Plaickner, J.
last_name: Plaickner
- first_name: E.
full_name: Speiser, E.
last_name: Speiser
- first_name: N.
full_name: Esser, N.
last_name: Esser
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Braun C, Neufeld S, Gerstmann U, et al. Vibration-Driven Self-Doping of Dangling-Bond
Wires on Si(553)-Au Surfaces. Physical Review Letters. 2020;124(14). doi:10.1103/physrevlett.124.146802
apa: Braun, C., Neufeld, S., Gerstmann, U., Sanna, S., Plaickner, J., Speiser, E.,
Esser, N., & Schmidt, W. G. (2020). Vibration-Driven Self-Doping of Dangling-Bond
Wires on Si(553)-Au Surfaces. Physical Review Letters, 124(14).
https://doi.org/10.1103/physrevlett.124.146802
bibtex: '@article{Braun_Neufeld_Gerstmann_Sanna_Plaickner_Speiser_Esser_Schmidt_2020,
title={Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces},
volume={124}, DOI={10.1103/physrevlett.124.146802},
number={14}, journal={Physical Review Letters}, author={Braun, Christian and Neufeld,
Sergej and Gerstmann, Uwe and Sanna, S. and Plaickner, J. and Speiser, E. and
Esser, N. and Schmidt, Wolf Gero}, year={2020} }'
chicago: Braun, Christian, Sergej Neufeld, Uwe Gerstmann, S. Sanna, J. Plaickner,
E. Speiser, N. Esser, and Wolf Gero Schmidt. “Vibration-Driven Self-Doping of
Dangling-Bond Wires on Si(553)-Au Surfaces.” Physical Review Letters 124,
no. 14 (2020). https://doi.org/10.1103/physrevlett.124.146802.
ieee: 'C. Braun et al., “Vibration-Driven Self-Doping of Dangling-Bond Wires
on Si(553)-Au Surfaces,” Physical Review Letters, vol. 124, no. 14, 2020,
doi: 10.1103/physrevlett.124.146802.'
mla: Braun, Christian, et al. “Vibration-Driven Self-Doping of Dangling-Bond Wires
on Si(553)-Au Surfaces.” Physical Review Letters, vol. 124, no. 14, 2020,
doi:10.1103/physrevlett.124.146802.
short: C. Braun, S. Neufeld, U. Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N.
Esser, W.G. Schmidt, Physical Review Letters 124 (2020).
date_created: 2020-05-29T09:54:43Z
date_updated: 2025-12-05T13:59:21Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '790'
doi: 10.1103/physrevlett.124.146802
intvolume: ' 124'
issue: '14'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '53'
name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten
zu funktionellen Strukturen'
publication: Physical Review Letters
publication_identifier:
issn:
- 0031-9007
- 1079-7114
publication_status: published
status: public
title: Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces
type: journal_article
user_id: '16199'
volume: 124
year: '2020'
...
---
_id: '13365'
abstract:
- lang: eng
text: 'The KTiOPO4 (KTP) band structure and dielectric function are calculated on
various levels of theory starting from density-functional calculations. Within
the independent-particle approximation an electronic transport gap of 2.97 eV
is obtained that widens to about 5.23 eV when quasiparticle effects are included
using the GW approximation. The optical response is shown to be strongly anisotropic
due to (i) the slight asymmetry of the TiO6 octahedra in the (001) plane and (ii)
their anisotropic distribution along the [001] and [100] directions. In addition,
excitonic effects are very important: The solution of the Bethe–Salpeter equation
indicates exciton binding energies of the order of 1.5 eV. Calculations that include
both quasiparticle and excitonic effects are in good agreement with the measured
reflectivity.'
article_type: original
author:
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: https://orcid.org/0000-0002-2134-3075
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Neufeld S, Bocchini A, Gerstmann U, Schindlmayr A, Schmidt WG. Potassium titanyl
phosphate (KTP) quasiparticle energies and optical response. Journal of Physics:
Materials. 2019;2:045003. doi:10.1088/2515-7639/ab29ba'
apa: 'Neufeld, S., Bocchini, A., Gerstmann, U., Schindlmayr, A., & Schmidt,
W. G. (2019). Potassium titanyl phosphate (KTP) quasiparticle energies and optical
response. Journal of Physics: Materials, 2, 045003. https://doi.org/10.1088/2515-7639/ab29ba'
bibtex: '@article{Neufeld_Bocchini_Gerstmann_Schindlmayr_Schmidt_2019, title={Potassium
titanyl phosphate (KTP) quasiparticle energies and optical response}, volume={2},
DOI={10.1088/2515-7639/ab29ba},
journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Neufeld,
Sergej and Bocchini, Adriana and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt,
Wolf Gero}, year={2019}, pages={045003} }'
chicago: 'Neufeld, Sergej, Adriana Bocchini, Uwe Gerstmann, Arno Schindlmayr, and
Wolf Gero Schmidt. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and
Optical Response.” Journal of Physics: Materials 2 (2019): 045003. https://doi.org/10.1088/2515-7639/ab29ba.'
ieee: 'S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt,
“Potassium titanyl phosphate (KTP) quasiparticle energies and optical response,”
Journal of Physics: Materials, vol. 2, p. 045003, 2019, doi: 10.1088/2515-7639/ab29ba.'
mla: 'Neufeld, Sergej, et al. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies
and Optical Response.” Journal of Physics: Materials, vol. 2, IOP Publishing,
2019, p. 045003, doi:10.1088/2515-7639/ab29ba.'
short: 'S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Journal
of Physics: Materials 2 (2019) 045003.'
date_created: 2019-09-19T14:34:16Z
date_updated: 2023-04-21T11:36:12Z
ddc:
- '530'
department:
- _id: '296'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '170'
- _id: '35'
doi: 10.1088/2515-7639/ab29ba
external_id:
isi:
- '000560410300003'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T09:07:18Z
date_updated: 2020-08-30T14:29:27Z
description: Creative Commons Attribution 3.0 Unported Public License (CC BY 3.0)
file_id: '18535'
file_name: Neufeld_2019_J._Phys._Mater._2_045003.pdf
file_size: 1481174
relation: main_file
title: Potassium titanyl phosphate (KTP) quasiparticle energies and optical response
file_date_updated: 2020-08-30T14:29:27Z
has_accepted_license: '1'
intvolume: ' 2'
isi: '1'
language:
- iso: eng
oa: '1'
page: '045003'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: 'Journal of Physics: Materials'
publication_identifier:
eissn:
- 2515-7639
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
status: public
title: Potassium titanyl phosphate (KTP) quasiparticle energies and optical response
type: journal_article
user_id: '171'
volume: 2
year: '2019'
...
---
_id: '13429'
author:
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: https://orcid.org/0000-0002-2134-3075
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Bocchini A, Neufeld S, Gerstmann U, Schmidt WG. Oxygen and potassium vacancies
in KTP calculated from first principles. Journal of Physics: Condensed Matter.
2019;31:385401. doi:10.1088/1361-648x/ab295c'
apa: 'Bocchini, A., Neufeld, S., Gerstmann, U., & Schmidt, W. G. (2019). Oxygen
and potassium vacancies in KTP calculated from first principles. Journal of
Physics: Condensed Matter, 31, 385401. https://doi.org/10.1088/1361-648x/ab295c'
bibtex: '@article{Bocchini_Neufeld_Gerstmann_Schmidt_2019, title={Oxygen and potassium
vacancies in KTP calculated from first principles}, volume={31}, DOI={10.1088/1361-648x/ab295c},
journal={Journal of Physics: Condensed Matter}, author={Bocchini, Adriana and
Neufeld, Sergej and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2019}, pages={385401}
}'
chicago: 'Bocchini, Adriana, Sergej Neufeld, Uwe Gerstmann, and Wolf Gero Schmidt.
“Oxygen and Potassium Vacancies in KTP Calculated from First Principles.” Journal
of Physics: Condensed Matter 31 (2019): 385401. https://doi.org/10.1088/1361-648x/ab295c.'
ieee: 'A. Bocchini, S. Neufeld, U. Gerstmann, and W. G. Schmidt, “Oxygen and potassium
vacancies in KTP calculated from first principles,” Journal of Physics: Condensed
Matter, vol. 31, p. 385401, 2019, doi: 10.1088/1361-648x/ab295c.'
mla: 'Bocchini, Adriana, et al. “Oxygen and Potassium Vacancies in KTP Calculated
from First Principles.” Journal of Physics: Condensed Matter, vol. 31,
2019, p. 385401, doi:10.1088/1361-648x/ab295c.'
short: 'A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics:
Condensed Matter 31 (2019) 385401.'
date_created: 2019-09-20T12:22:27Z
date_updated: 2023-04-21T11:37:48Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '35'
doi: 10.1088/1361-648x/ab295c
intvolume: ' 31'
language:
- iso: eng
main_file_link:
- open_access: '1'
oa: '1'
page: '385401'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '53'
name: 'TRR 142: TRR 142'
- _id: '55'
name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '69'
name: 'TRR 142 - B4: TRR 142 - Subproject B4'
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
issn:
- 0953-8984
- 1361-648X
publication_status: published
status: public
title: Oxygen and potassium vacancies in KTP calculated from first principles
type: journal_article
user_id: '171'
volume: 31
year: '2019'
...
---
_id: '4769'
abstract:
- lang: eng
text: "In recent years, Raman spectroscopy has been used to visualize and analyze
ferroelectric domain structures.\r\nThe technique makes use of the fact that the
intensity or frequency of certain phonons is strongly influenced\r\nby the presence
of domain walls. Although the method is used frequently, the underlying mechanism
responsible\r\nfor the changes in the spectra is not fully understood. This inhibits
deeper analysis of domain structures based\r\non this method. Two different models
have been proposed. However, neither model completely explains all\r\nobservations.
In this work, we have systematically investigated domain walls in different scattering
geometries\r\nwith Raman spectroscopy in the common ferroelectric materials used
in integrated optics, i.e., KTiOPO4,\r\nLiNbO3, and LiTaO3. Based on the two models,
we can demonstrate that the observed contrast for domain\r\nwalls is in fact based
on two different effects. We can identify on the one hand microscopic changes
at the\r\ndomain wall, e.g., strain and electric fields, and on the other hand
a macroscopic change of selection rules at the\r\ndomain wall. While the macroscopic
relaxation of selection rules can be explained by the directional dispersion\r\nof
the phonons in agreement with previous propositions, the microscopic changes can
be explained qualitatively\r\nin terms of a simplified atomistic model."
article_type: original
author:
- first_name: Michael
full_name: Rüsing, Michael
id: '22501'
last_name: Rüsing
orcid: 0000-0003-4682-4577
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- first_name: Julian
full_name: Brockmeier, Julian
id: '44807'
last_name: Brockmeier
- first_name: Christof
full_name: Eigner, Christof
id: '13244'
last_name: Eigner
orcid: https://orcid.org/0000-0002-5693-3083
- first_name: P.
full_name: Mackwitz, P.
last_name: Mackwitz
- first_name: K.
full_name: Spychala, K.
last_name: Spychala
- first_name: Christine
full_name: Silberhorn, Christine
id: '26263'
last_name: Silberhorn
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Gerhard
full_name: Berth, Gerhard
id: '53'
last_name: Berth
- first_name: Artur
full_name: Zrenner, Artur
id: '606'
last_name: Zrenner
orcid: 0000-0002-5190-0944
- first_name: S.
full_name: Sanna, S.
last_name: Sanna
citation:
ama: 'Rüsing M, Neufeld S, Brockmeier J, et al. Imaging of 180∘ ferroelectric domain
walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the
contrast mechanism. Physical Review Materials. 2018;2(10). doi:10.1103/physrevmaterials.2.103801'
apa: 'Rüsing, M., Neufeld, S., Brockmeier, J., Eigner, C., Mackwitz, P., Spychala,
K., Silberhorn, C., Schmidt, W. G., Berth, G., Zrenner, A., & Sanna, S. (2018).
Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal
Raman spectroscopy: Unraveling the contrast mechanism. Physical Review Materials,
2(10). https://doi.org/10.1103/physrevmaterials.2.103801'
bibtex: '@article{Rüsing_Neufeld_Brockmeier_Eigner_Mackwitz_Spychala_Silberhorn_Schmidt_Berth_Zrenner_et
al._2018, title={Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics
by confocal Raman spectroscopy: Unraveling the contrast mechanism}, volume={2},
DOI={10.1103/physrevmaterials.2.103801},
number={10}, journal={Physical Review Materials}, publisher={American Physical
Society (APS)}, author={Rüsing, Michael and Neufeld, Sergej and Brockmeier, Julian
and Eigner, Christof and Mackwitz, P. and Spychala, K. and Silberhorn, Christine
and Schmidt, Wolf Gero and Berth, Gerhard and Zrenner, Artur and et al.}, year={2018}
}'
chicago: 'Rüsing, Michael, Sergej Neufeld, Julian Brockmeier, Christof Eigner, P.
Mackwitz, K. Spychala, Christine Silberhorn, et al. “Imaging of 180∘ Ferroelectric
Domain Walls in Uniaxial Ferroelectrics by Confocal Raman Spectroscopy: Unraveling
the Contrast Mechanism.” Physical Review Materials 2, no. 10 (2018). https://doi.org/10.1103/physrevmaterials.2.103801.'
ieee: 'M. Rüsing et al., “Imaging of 180∘ ferroelectric domain walls in uniaxial
ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism,”
Physical Review Materials, vol. 2, no. 10, 2018, doi: 10.1103/physrevmaterials.2.103801.'
mla: 'Rüsing, Michael, et al. “Imaging of 180∘ Ferroelectric Domain Walls in Uniaxial
Ferroelectrics by Confocal Raman Spectroscopy: Unraveling the Contrast Mechanism.”
Physical Review Materials, vol. 2, no. 10, American Physical Society (APS),
2018, doi:10.1103/physrevmaterials.2.103801.'
short: M. Rüsing, S. Neufeld, J. Brockmeier, C. Eigner, P. Mackwitz, K. Spychala,
C. Silberhorn, W.G. Schmidt, G. Berth, A. Zrenner, S. Sanna, Physical Review Materials
2 (2018).
date_created: 2018-10-18T08:50:47Z
date_updated: 2023-10-11T09:01:48Z
department:
- _id: '15'
- _id: '230'
- _id: '35'
- _id: '288'
doi: 10.1103/physrevmaterials.2.103801
intvolume: ' 2'
issue: '10'
language:
- iso: eng
project:
- _id: '53'
grant_number: '231447078'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
grant_number: '231447078'
name: TRR 142 - Subproject B4
- _id: '70'
grant_number: '231447078'
name: TRR 142 - Subproject B5
publication: Physical Review Materials
publication_identifier:
issn:
- 2475-9953
publication_status: published
publisher: American Physical Society (APS)
status: public
title: 'Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal
Raman spectroscopy: Unraveling the contrast mechanism'
type: journal_article
user_id: '22501'
volume: 2
year: '2018'
...
---
_id: '13411'
author:
- first_name: B.
full_name: Halbig, B.
last_name: Halbig
- first_name: M.
full_name: Liebhaber, M.
last_name: Liebhaber
- first_name: U.
full_name: Bass, U.
last_name: Bass
- first_name: J.
full_name: Geurts, J.
last_name: Geurts
- first_name: E.
full_name: Speiser, E.
last_name: Speiser
- first_name: J.
full_name: Räthel, J.
last_name: Räthel
- first_name: S.
full_name: Chandola, S.
last_name: Chandola
- first_name: N.
full_name: Esser, N.
last_name: Esser
- first_name: Marvin
full_name: Krenz, Marvin
id: '52309'
last_name: Krenz
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: S.
full_name: Sanna, S.
last_name: Sanna
citation:
ama: Halbig B, Liebhaber M, Bass U, et al. Vibrational properties of the Au-(3×3)/Si(111)
surface reconstruction. Physical Review B. 2018;97(3). doi:10.1103/physrevb.97.035412
apa: Halbig, B., Liebhaber, M., Bass, U., Geurts, J., Speiser, E., Räthel, J., Chandola,
S., Esser, N., Krenz, M., Neufeld, S., Schmidt, W. G., & Sanna, S. (2018).
Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction. Physical
Review B, 97(3). https://doi.org/10.1103/physrevb.97.035412
bibtex: '@article{Halbig_Liebhaber_Bass_Geurts_Speiser_Räthel_Chandola_Esser_Krenz_Neufeld_et
al._2018, title={Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction},
volume={97}, DOI={10.1103/physrevb.97.035412},
number={3}, journal={Physical Review B}, author={Halbig, B. and Liebhaber, M.
and Bass, U. and Geurts, J. and Speiser, E. and Räthel, J. and Chandola, S. and
Esser, N. and Krenz, Marvin and Neufeld, Sergej and et al.}, year={2018} }'
chicago: Halbig, B., M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S.
Chandola, et al. “Vibrational Properties of the Au-(3×3)/Si(111) Surface Reconstruction.”
Physical Review B 97, no. 3 (2018). https://doi.org/10.1103/physrevb.97.035412.
ieee: 'B. Halbig et al., “Vibrational properties of the Au-(3×3)/Si(111)
surface reconstruction,” Physical Review B, vol. 97, no. 3, 2018, doi:
10.1103/physrevb.97.035412.'
mla: Halbig, B., et al. “Vibrational Properties of the Au-(3×3)/Si(111) Surface
Reconstruction.” Physical Review B, vol. 97, no. 3, 2018, doi:10.1103/physrevb.97.035412.
short: B. Halbig, M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S. Chandola,
N. Esser, M. Krenz, S. Neufeld, W.G. Schmidt, S. Sanna, Physical Review B 97 (2018).
date_created: 2019-09-20T11:30:00Z
date_updated: 2025-12-05T10:17:55Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
- _id: '27'
doi: 10.1103/physrevb.97.035412
funded_apc: '1'
intvolume: ' 97'
issue: '3'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
status: public
title: Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction
type: journal_article
user_id: '16199'
volume: 97
year: '2018'
...
---
_id: '13426'
author:
- first_name: F.
full_name: Edler, F.
last_name: Edler
- first_name: I.
full_name: Miccoli, I.
last_name: Miccoli
- first_name: J. P.
full_name: Stöckmann, J. P.
last_name: Stöckmann
- first_name: H.
full_name: Pfnür, H.
last_name: Pfnür
- first_name: Christian
full_name: Braun, Christian
id: '28675'
last_name: Braun
orcid: 0000-0002-3224-2683
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- first_name: S.
full_name: Sanna, S.
last_name: Sanna
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: C.
full_name: Tegenkamp, C.
last_name: Tegenkamp
citation:
ama: Edler F, Miccoli I, Stöckmann JP, et al. Tuning the conductivity along atomic
chains by selective chemisorption. Physical Review B. 2017;95(12). doi:10.1103/physrevb.95.125409
apa: Edler, F., Miccoli, I., Stöckmann, J. P., Pfnür, H., Braun, C., Neufeld, S.,
Sanna, S., Schmidt, W. G., & Tegenkamp, C. (2017). Tuning the conductivity
along atomic chains by selective chemisorption. Physical Review B, 95(12).
https://doi.org/10.1103/physrevb.95.125409
bibtex: '@article{Edler_Miccoli_Stöckmann_Pfnür_Braun_Neufeld_Sanna_Schmidt_Tegenkamp_2017,
title={Tuning the conductivity along atomic chains by selective chemisorption},
volume={95}, DOI={10.1103/physrevb.95.125409},
number={12}, journal={Physical Review B}, author={Edler, F. and Miccoli, I. and
Stöckmann, J. P. and Pfnür, H. and Braun, Christian and Neufeld, Sergej and Sanna,
S. and Schmidt, Wolf Gero and Tegenkamp, C.}, year={2017} }'
chicago: Edler, F., I. Miccoli, J. P. Stöckmann, H. Pfnür, Christian Braun, Sergej
Neufeld, S. Sanna, Wolf Gero Schmidt, and C. Tegenkamp. “Tuning the Conductivity
along Atomic Chains by Selective Chemisorption.” Physical Review B 95,
no. 12 (2017). https://doi.org/10.1103/physrevb.95.125409.
ieee: 'F. Edler et al., “Tuning the conductivity along atomic chains by selective
chemisorption,” Physical Review B, vol. 95, no. 12, 2017, doi: 10.1103/physrevb.95.125409.'
mla: Edler, F., et al. “Tuning the Conductivity along Atomic Chains by Selective
Chemisorption.” Physical Review B, vol. 95, no. 12, 2017, doi:10.1103/physrevb.95.125409.
short: F. Edler, I. Miccoli, J.P. Stöckmann, H. Pfnür, C. Braun, S. Neufeld, S.
Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B 95 (2017).
date_created: 2019-09-20T12:16:39Z
date_updated: 2025-12-05T10:08:17Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.95.125409
funded_apc: '1'
intvolume: ' 95'
issue: '12'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
status: public
title: Tuning the conductivity along atomic chains by selective chemisorption
type: journal_article
user_id: '16199'
volume: 95
year: '2017'
...
---
_id: '10026'
abstract:
- lang: eng
text: "Congruent lithium niobate and lithium tantalate mixed crystals have been
grown over the complete\r\ncompositional range with the Czochralski method. The
structural and vibrational properties of the mixed\r\ncrystals are studied extensively
by x-ray diffraction measurements, Raman spectroscopy, and density functional\r\ntheory.
The measured lattice parameters and vibrational frequencies are in good agreement
with our theoretical\r\npredictions. The observed dependence of the Raman frequencies
on the crystal composition is discussed on the\r\nbasis of the calculated phonon
displacement patterns. The phononic contribution to the static dielectric tensor\r\nis
calculated by means of the generalized Lyddane-Sachs-Teller relation. Due to the
pronounced dependence of\r\nthe optical response on the Ta concentration, lithium
niobate tantalate mixed crystals represent a perfect model\r\nsystem to study
the properties of uniaxial mixed ferroelectric materials for application in integrated
optics."
author:
- first_name: Michael
full_name: Rüsing, Michael
id: '22501'
last_name: Rüsing
orcid: 0000-0003-4682-4577
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- first_name: Gerhard
full_name: Berth, Gerhard
id: '53'
last_name: Berth
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Artur
full_name: Zrenner, Artur
id: '606'
last_name: Zrenner
orcid: 0000-0002-5190-0944
- first_name: H.
full_name: Yu, H.
last_name: Yu
- first_name: Y.
full_name: Wang, Y.
last_name: Wang
- first_name: H.
full_name: Zhang, H.
last_name: Zhang
citation:
ama: Rüsing M, Sanna S, Neufeld S, et al. Vibrational properties of LiNb1−xTaxO3
mixed crystals. Physical Review B. Published online 2016. doi:10.1103/physrevb.93.184305
apa: Rüsing, M., Sanna, S., Neufeld, S., Berth, G., Schmidt, W. G., Zrenner, A.,
Yu, H., Wang, Y., & Zhang, H. (2016). Vibrational properties of LiNb1−xTaxO3
mixed crystals. Physical Review B. https://doi.org/10.1103/physrevb.93.184305
bibtex: '@article{Rüsing_Sanna_Neufeld_Berth_Schmidt_Zrenner_Yu_Wang_Zhang_2016,
title={Vibrational properties of LiNb1−xTaxO3 mixed crystals}, DOI={10.1103/physrevb.93.184305},
journal={Physical Review B}, author={Rüsing, Michael and Sanna, Simone and Neufeld,
Sergej and Berth, Gerhard and Schmidt, Wolf Gero and Zrenner, Artur and Yu, H.
and Wang, Y. and Zhang, H.}, year={2016} }'
chicago: Rüsing, Michael, Simone Sanna, Sergej Neufeld, Gerhard Berth, Wolf Gero
Schmidt, Artur Zrenner, H. Yu, Y. Wang, and H. Zhang. “Vibrational Properties
of LiNb1−xTaxO3 Mixed Crystals.” Physical Review B, 2016. https://doi.org/10.1103/physrevb.93.184305.
ieee: 'M. Rüsing et al., “Vibrational properties of LiNb1−xTaxO3 mixed crystals,”
Physical Review B, 2016, doi: 10.1103/physrevb.93.184305.'
mla: Rüsing, Michael, et al. “Vibrational Properties of LiNb1−xTaxO3 Mixed Crystals.”
Physical Review B, 2016, doi:10.1103/physrevb.93.184305.
short: M. Rüsing, S. Sanna, S. Neufeld, G. Berth, W.G. Schmidt, A. Zrenner, H. Yu,
Y. Wang, H. Zhang, Physical Review B (2016).
date_created: 2019-05-29T07:55:07Z
date_updated: 2023-10-11T07:28:32Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
doi: 10.1103/physrevb.93.184305
funded_apc: '1'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
grant_number: '231447078'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
grant_number: '231447078'
name: TRR 142 - Subproject B4
- _id: '68'
grant_number: '231447078'
name: TRR 142 - Subproject B3
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
status: public
title: Vibrational properties of LiNb1−xTaxO3 mixed crystals
type: journal_article
user_id: '22501'
year: '2016'
...
---
_id: '13458'
author:
- first_name: M.
full_name: Liebhaber, M.
last_name: Liebhaber
- first_name: B.
full_name: Halbig, B.
last_name: Halbig
- first_name: U.
full_name: Bass, U.
last_name: Bass
- first_name: J.
full_name: Geurts, J.
last_name: Geurts
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- first_name: S.
full_name: Sanna, S.
last_name: Sanna
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: E.
full_name: Speiser, E.
last_name: Speiser
- first_name: J.
full_name: Räthel, J.
last_name: Räthel
- first_name: S.
full_name: Chandola, S.
last_name: Chandola
- first_name: N.
full_name: Esser, N.
last_name: Esser
citation:
ama: Liebhaber M, Halbig B, Bass U, et al. Vibration eigenmodes of the Au-(5×2)/Si(111)
surface studied by Raman spectroscopy and first-principles calculations. Physical
Review B. 2016;94(23). doi:10.1103/physrevb.94.235304
apa: Liebhaber, M., Halbig, B., Bass, U., Geurts, J., Neufeld, S., Sanna, S., Schmidt,
W. G., Speiser, E., Räthel, J., Chandola, S., & Esser, N. (2016). Vibration
eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles
calculations. Physical Review B, 94(23). https://doi.org/10.1103/physrevb.94.235304
bibtex: '@article{Liebhaber_Halbig_Bass_Geurts_Neufeld_Sanna_Schmidt_Speiser_Räthel_Chandola_et
al._2016, title={Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied
by Raman spectroscopy and first-principles calculations}, volume={94}, DOI={10.1103/physrevb.94.235304},
number={23}, journal={Physical Review B}, author={Liebhaber, M. and Halbig, B.
and Bass, U. and Geurts, J. and Neufeld, Sergej and Sanna, S. and Schmidt, Wolf
Gero and Speiser, E. and Räthel, J. and Chandola, S. and et al.}, year={2016}
}'
chicago: Liebhaber, M., B. Halbig, U. Bass, J. Geurts, Sergej Neufeld, S. Sanna,
Wolf Gero Schmidt, et al. “Vibration Eigenmodes of the Au-(5×2)/Si(111) Surface
Studied by Raman Spectroscopy and First-Principles Calculations.” Physical
Review B 94, no. 23 (2016). https://doi.org/10.1103/physrevb.94.235304.
ieee: 'M. Liebhaber et al., “Vibration eigenmodes of the Au-(5×2)/Si(111)
surface studied by Raman spectroscopy and first-principles calculations,” Physical
Review B, vol. 94, no. 23, 2016, doi: 10.1103/physrevb.94.235304.'
mla: Liebhaber, M., et al. “Vibration Eigenmodes of the Au-(5×2)/Si(111) Surface
Studied by Raman Spectroscopy and First-Principles Calculations.” Physical
Review B, vol. 94, no. 23, 2016, doi:10.1103/physrevb.94.235304.
short: M. Liebhaber, B. Halbig, U. Bass, J. Geurts, S. Neufeld, S. Sanna, W.G. Schmidt,
E. Speiser, J. Räthel, S. Chandola, N. Esser, Physical Review B 94 (2016).
date_created: 2019-09-30T08:22:04Z
date_updated: 2025-12-05T10:28:47Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
- _id: '27'
doi: 10.1103/physrevb.94.235304
intvolume: ' 94'
issue: '23'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
status: public
title: Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy
and first-principles calculations
type: journal_article
user_id: '16199'
volume: 94
year: '2016'
...
---
_id: '4332'
abstract:
- lang: eng
text: LiTaO3 and LiNbO3 crystals are investigated here in a combined experimental
and theoretical study that uses Raman spectroscopy in a complete set of scattering
geometries and corresponding density-functional theory calculations to provide
microscopic information on their vibrational properties. The Raman scattering
efficiency is computed from first principles in order to univocally assign the
measured Raman peaks to the calculated eigenvectors. Measured and calculated Raman
spectra are shown to be in qualitative agreement and confirm the mode assignment
by Margueron et al. [J. Appl. Phys. 111, 104105 (2012)], thus finally settling
a long debate. While the two crystals show rather similar vibrational properties
overall, the E-TO9 mode is markedly different in the two oxides. The deviations
are explained by a different anion-cation bond type in LiTaO3 and LiNbO3 crystals.
article_type: original
author:
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- first_name: Michael
full_name: Rüsing, Michael
id: '22501'
last_name: Rüsing
orcid: 0000-0003-4682-4577
- first_name: Gerhard
full_name: Berth, Gerhard
id: '53'
last_name: Berth
- first_name: Artur
full_name: Zrenner, Artur
id: '606'
last_name: Zrenner
orcid: 0000-0002-5190-0944
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Sanna S, Neufeld S, Rüsing M, Berth G, Zrenner A, Schmidt WG. Raman scattering
efficiency in LiTaO3 and LiNbO3 crystals. Physical Review B. 2015;91(22).
doi:10.1103/physrevb.91.224302
apa: Sanna, S., Neufeld, S., Rüsing, M., Berth, G., Zrenner, A., & Schmidt,
W. G. (2015). Raman scattering efficiency in LiTaO3 and LiNbO3 crystals. Physical
Review B, 91(22). https://doi.org/10.1103/physrevb.91.224302
bibtex: '@article{Sanna_Neufeld_Rüsing_Berth_Zrenner_Schmidt_2015, title={Raman
scattering efficiency in LiTaO3 and LiNbO3 crystals}, volume={91}, DOI={10.1103/physrevb.91.224302},
number={22}, journal={Physical Review B}, publisher={American Physical Society
(APS)}, author={Sanna, Simone and Neufeld, Sergej and Rüsing, Michael and Berth,
Gerhard and Zrenner, Artur and Schmidt, Wolf Gero}, year={2015} }'
chicago: Sanna, Simone, Sergej Neufeld, Michael Rüsing, Gerhard Berth, Artur Zrenner,
and Wolf Gero Schmidt. “Raman Scattering Efficiency in LiTaO3 and LiNbO3 Crystals.”
Physical Review B 91, no. 22 (2015). https://doi.org/10.1103/physrevb.91.224302.
ieee: 'S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, and W. G. Schmidt,
“Raman scattering efficiency in LiTaO3 and LiNbO3 crystals,” Physical Review
B, vol. 91, no. 22, 2015, doi: 10.1103/physrevb.91.224302.'
mla: Sanna, Simone, et al. “Raman Scattering Efficiency in LiTaO3 and LiNbO3 Crystals.”
Physical Review B, vol. 91, no. 22, American Physical Society (APS), 2015,
doi:10.1103/physrevb.91.224302.
short: S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, W.G. Schmidt, Physical
Review B 91 (2015).
date_created: 2018-08-30T13:51:38Z
date_updated: 2023-10-11T07:25:58Z
department:
- _id: '15'
- _id: '230'
doi: 10.1103/physrevb.91.224302
funded_apc: '1'
intvolume: ' 91'
issue: '22'
language:
- iso: eng
project:
- _id: '53'
grant_number: '231447078'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '68'
grant_number: '231447078'
name: TRR 142 - Subproject B3
- _id: '69'
grant_number: '231447078'
name: TRR 142 - Subproject B4
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Physical Review B
publication_identifier:
issn:
- 1098-0121
- 1550-235X
publication_status: published
publisher: American Physical Society (APS)
status: public
title: Raman scattering efficiency in LiTaO3 and LiNbO3 crystals
type: journal_article
user_id: '22501'
volume: 91
year: '2015'
...
---
_id: '13520'
abstract:
- lang: eng
text: Atomistic simulations in the framework of the density functional theory have
been used to model morphologic and vibrational properties of lithium niobate–lithium
tantalate mixed crystals as a function of the [Nb]/[Ta] ratio. Structural parameters
such as the crystal volume and the lattice parameters a and c vary roughly linearly
from LiTaO3 to LiNbO3, showing only minor deviations from the Vegard behavior.
Our ab initio calculations demonstrate that the TO1, TO2 and TO4 vibrational modes
become harder with increasing Nb concentration. TO3 becomes softer with increasing
Nb content, instead. Furthermore, the investigated zone center A1 -TO phonon modes
are characterized by a pronounced stoichiometry dependence. Frequency shifts as
large as 30 cm−1 are expected as the [Nb]/[Ta] ratio grows from 0 to 1. Therefore,
spectroscopic techniques sensitive to the A1 modes (such as Raman spectroscopy),
can be employed for a direct and non-destructive determination of the crystal
composition.
author:
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: A.
full_name: Riefer, A.
last_name: Riefer
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Gerhard
full_name: Berth, Gerhard
id: '53'
last_name: Berth
- first_name: Michael
full_name: Rüsing, Michael
id: '22501'
last_name: Rüsing
orcid: 0000-0003-4682-4577
- first_name: A.
full_name: Widhalm, A.
last_name: Widhalm
- first_name: Artur
full_name: Zrenner, Artur
id: '606'
last_name: Zrenner
orcid: 0000-0002-5190-0944
citation:
ama: Sanna S, Riefer A, Neufeld S, et al. Vibrational Fingerprints of LiNbO3-LiTaO3Mixed
Crystals. Ferroelectrics. 2013;447(1):63-68. doi:10.1080/00150193.2013.821893
apa: Sanna, S., Riefer, A., Neufeld, S., Schmidt, W. G., Berth, G., Rüsing, M.,
Widhalm, A., & Zrenner, A. (2013). Vibrational Fingerprints of LiNbO3-LiTaO3Mixed
Crystals. Ferroelectrics, 447(1), 63–68. https://doi.org/10.1080/00150193.2013.821893
bibtex: '@article{Sanna_Riefer_Neufeld_Schmidt_Berth_Rüsing_Widhalm_Zrenner_2013,
title={Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals}, volume={447},
DOI={10.1080/00150193.2013.821893},
number={1}, journal={Ferroelectrics}, author={Sanna, Simone and Riefer, A. and
Neufeld, Sergej and Schmidt, Wolf Gero and Berth, Gerhard and Rüsing, Michael
and Widhalm, A. and Zrenner, Artur}, year={2013}, pages={63–68} }'
chicago: 'Sanna, Simone, A. Riefer, Sergej Neufeld, Wolf Gero Schmidt, Gerhard Berth,
Michael Rüsing, A. Widhalm, and Artur Zrenner. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed
Crystals.” Ferroelectrics 447, no. 1 (2013): 63–68. https://doi.org/10.1080/00150193.2013.821893.'
ieee: 'S. Sanna et al., “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals,”
Ferroelectrics, vol. 447, no. 1, pp. 63–68, 2013, doi: 10.1080/00150193.2013.821893.'
mla: Sanna, Simone, et al. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals.”
Ferroelectrics, vol. 447, no. 1, 2013, pp. 63–68, doi:10.1080/00150193.2013.821893.
short: S. Sanna, A. Riefer, S. Neufeld, W.G. Schmidt, G. Berth, M. Rüsing, A. Widhalm,
A. Zrenner, Ferroelectrics 447 (2013) 63–68.
date_created: 2019-09-30T13:50:40Z
date_updated: 2023-10-09T08:22:10Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
doi: 10.1080/00150193.2013.821893
intvolume: ' 447'
issue: '1'
keyword:
- Ferroelectrics
- vibrational properties
- LiNbO3
- LiTaO3
- mixed crystals
language:
- iso: eng
page: 63-68
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Ferroelectrics
publication_identifier:
issn:
- 0015-0193
- 1563-5112
publication_status: published
status: public
title: Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals
type: journal_article
user_id: '14931'
volume: 447
year: '2013'
...