---
_id: '62693'
author:
- first_name: Thomas
full_name: Gries, Thomas
id: '186'
last_name: Gries
- first_name: Rainer
full_name: Grundmann, Rainer
last_name: Grundmann
- first_name: 'Irene '
full_name: 'Palnau, Irene '
last_name: Palnau
- first_name: Margarete
full_name: Redlin, Margarete
last_name: Redlin
citation:
ama: Gries T, Grundmann R, Palnau I, Redlin M. Innovations, growth and participation
in advanced economies - a review of major concepts and findings. International
Economics and Economic Policy. 2017;14(2):293-351. doi:10.1007/s10368-016-0371-1
apa: Gries, T., Grundmann, R., Palnau, I., & Redlin, M. (2017). Innovations,
growth and participation in advanced economies - a review of major concepts and
findings. International Economics and Economic Policy, 14(2), 293–351.
https://doi.org/10.1007/s10368-016-0371-1
bibtex: '@article{Gries_Grundmann_Palnau_Redlin_2017, title={Innovations, growth
and participation in advanced economies - a review of major concepts and findings},
volume={14}, DOI={10.1007/s10368-016-0371-1},
number={2}, journal={International Economics and Economic Policy}, author={Gries,
Thomas and Grundmann, Rainer and Palnau, Irene and Redlin, Margarete}, year={2017},
pages={293–351} }'
chicago: 'Gries, Thomas, Rainer Grundmann, Irene Palnau, and Margarete Redlin.
“Innovations, Growth and Participation in Advanced Economies - a Review of Major
Concepts and Findings.” International Economics and Economic Policy 14,
no. 2 (2017): 293–351. https://doi.org/10.1007/s10368-016-0371-1.'
ieee: 'T. Gries, R. Grundmann, I. Palnau, and M. Redlin, “Innovations, growth and
participation in advanced economies - a review of major concepts and findings,”
International Economics and Economic Policy, vol. 14, no. 2, pp. 293–351,
2017, doi: 10.1007/s10368-016-0371-1.'
mla: Gries, Thomas, et al. “Innovations, Growth and Participation in Advanced Economies
- a Review of Major Concepts and Findings.” International Economics and Economic
Policy, vol. 14, no. 2, 2017, pp. 293–351, doi:10.1007/s10368-016-0371-1.
short: T. Gries, R. Grundmann, I. Palnau, M. Redlin, International Economics and
Economic Policy 14 (2017) 293–351.
date_created: 2025-11-28T11:25:53Z
date_updated: 2025-11-28T11:27:57Z
department:
- _id: '200'
doi: 10.1007/s10368-016-0371-1
intvolume: ' 14'
issue: '2'
language:
- iso: eng
page: 293-351
publication: International Economics and Economic Policy
status: public
title: Innovations, growth and participation in advanced economies - a review of major
concepts and findings
type: journal_article
user_id: '186'
volume: 14
year: '2017'
...
---
_id: '62737'
author:
- first_name: Tobias
full_name: Bornemann, Tobias
id: '88419'
last_name: Bornemann
orcid: 0000-0003-4299-0551
- first_name: Eva
full_name: Eberhartinger, Eva
last_name: Eberhartinger
citation:
ama: Bornemann T, Eberhartinger E. Die Initiative der EU zum öffentlichen Country-by-Country
Reporting. Zeitschrift für Recht & Rechnungswesen. Published online
2017:319-325.
apa: Bornemann, T., & Eberhartinger, E. (2017). Die Initiative der EU zum öffentlichen
Country-by-Country Reporting. Zeitschrift Für Recht & Rechnungswesen,
319–325.
bibtex: '@article{Bornemann_Eberhartinger_2017, title={Die Initiative der EU zum
öffentlichen Country-by-Country Reporting}, journal={Zeitschrift für Recht &
Rechnungswesen}, author={Bornemann, Tobias and Eberhartinger, Eva}, year={2017},
pages={319–325} }'
chicago: Bornemann, Tobias, and Eva Eberhartinger. “Die Initiative Der EU Zum Öffentlichen
Country-by-Country Reporting.” Zeitschrift Für Recht & Rechnungswesen,
2017, 319–25.
ieee: T. Bornemann and E. Eberhartinger, “Die Initiative der EU zum öffentlichen
Country-by-Country Reporting,” Zeitschrift für Recht & Rechnungswesen,
pp. 319–325, 2017.
mla: Bornemann, Tobias, and Eva Eberhartinger. “Die Initiative Der EU Zum Öffentlichen
Country-by-Country Reporting.” Zeitschrift Für Recht & Rechnungswesen,
2017, pp. 319–25.
short: T. Bornemann, E. Eberhartinger, Zeitschrift Für Recht & Rechnungswesen
(2017) 319–325.
date_created: 2025-12-02T08:47:01Z
date_updated: 2025-12-02T08:47:07Z
department:
- _id: '187'
language:
- iso: eng
page: 319-325
publication: Zeitschrift für Recht & Rechnungswesen
status: public
title: Die Initiative der EU zum öffentlichen Country-by-Country Reporting
type: journal_article
user_id: '96670'
year: '2017'
...
---
_id: '62781'
author:
- first_name: Richard
full_name: Ostwald, Richard
id: '106876'
last_name: Ostwald
orcid: 0000-0003-2147-8444
- first_name: Thorsten
full_name: Bartel, Thorsten
last_name: Bartel
- first_name: Andreas
full_name: Menzel, Andreas
last_name: Menzel
citation:
ama: 'Ostwald R, Bartel T, Menzel A. A THERMODYNAMICALLY CONSISTENT FINITE STRAIN
MICRO-SPHERE FRAMEWORK FOR PHASE-TRANSFORMATION. In: Proceedings of the VII
European Congress on Computational Methods in Applied Sciences and Engineering
(ECCOMAS Congress 2016). Institute of Structural Analysis and Antiseismic
Research School of Civil Engineering National Technical University of Athens (NTUA)
Greece; 2017. doi:10.7712/100016.1945.10899'
apa: Ostwald, R., Bartel, T., & Menzel, A. (2017). A THERMODYNAMICALLY CONSISTENT
FINITE STRAIN MICRO-SPHERE FRAMEWORK FOR PHASE-TRANSFORMATION. Proceedings
of the VII European Congress on Computational Methods in Applied Sciences and
Engineering (ECCOMAS Congress 2016). https://doi.org/10.7712/100016.1945.10899
bibtex: '@inproceedings{Ostwald_Bartel_Menzel_2017, title={A THERMODYNAMICALLY CONSISTENT
FINITE STRAIN MICRO-SPHERE FRAMEWORK FOR PHASE-TRANSFORMATION}, DOI={10.7712/100016.1945.10899},
booktitle={Proceedings of the VII European Congress on Computational Methods in
Applied Sciences and Engineering (ECCOMAS Congress 2016)}, publisher={Institute
of Structural Analysis and Antiseismic Research School of Civil Engineering National
Technical University of Athens (NTUA) Greece}, author={Ostwald, Richard and Bartel,
Thorsten and Menzel, Andreas}, year={2017} }'
chicago: Ostwald, Richard, Thorsten Bartel, and Andreas Menzel. “A THERMODYNAMICALLY
CONSISTENT FINITE STRAIN MICRO-SPHERE FRAMEWORK FOR PHASE-TRANSFORMATION.” In
Proceedings of the VII European Congress on Computational Methods in Applied
Sciences and Engineering (ECCOMAS Congress 2016). Institute of Structural
Analysis and Antiseismic Research School of Civil Engineering National Technical
University of Athens (NTUA) Greece, 2017. https://doi.org/10.7712/100016.1945.10899.
ieee: 'R. Ostwald, T. Bartel, and A. Menzel, “A THERMODYNAMICALLY CONSISTENT FINITE
STRAIN MICRO-SPHERE FRAMEWORK FOR PHASE-TRANSFORMATION,” 2017, doi: 10.7712/100016.1945.10899.'
mla: Ostwald, Richard, et al. “A THERMODYNAMICALLY CONSISTENT FINITE STRAIN MICRO-SPHERE
FRAMEWORK FOR PHASE-TRANSFORMATION.” Proceedings of the VII European Congress
on Computational Methods in Applied Sciences and Engineering (ECCOMAS Congress
2016), Institute of Structural Analysis and Antiseismic Research School of
Civil Engineering National Technical University of Athens (NTUA) Greece, 2017,
doi:10.7712/100016.1945.10899.
short: 'R. Ostwald, T. Bartel, A. Menzel, in: Proceedings of the VII European Congress
on Computational Methods in Applied Sciences and Engineering (ECCOMAS Congress
2016), Institute of Structural Analysis and Antiseismic Research School of Civil
Engineering National Technical University of Athens (NTUA) Greece, 2017.'
date_created: 2025-12-03T13:07:09Z
date_updated: 2025-12-03T13:08:15Z
department:
- _id: '952'
- _id: '321'
doi: 10.7712/100016.1945.10899
language:
- iso: eng
publication: Proceedings of the VII European Congress on Computational Methods in
Applied Sciences and Engineering (ECCOMAS Congress 2016)
publication_status: published
publisher: Institute of Structural Analysis and Antiseismic Research School of Civil
Engineering National Technical University of Athens (NTUA) Greece
quality_controlled: '1'
status: public
title: A THERMODYNAMICALLY CONSISTENT FINITE STRAIN MICRO-SPHERE FRAMEWORK FOR PHASE-TRANSFORMATION
type: conference
user_id: '85414'
year: '2017'
...
---
_id: '62807'
abstract:
- lang: eng
text: The thermolysis of electrodeposited metal–organic framework (MOF) films represents
a novel approach to build supercapacitor electrodes of already electrically contacted
MOF-derived high-performance metal oxide/carbon materials which are also highly
interesting for other applications. MOFs are widely utilised as precursors to
synthesise functional materials by thermal decomposition (pyrolysis, carbonisation).
Using electrochemically coated MOF precursor films instead of powder greatly simplifies
the processing of such materials and potentially enhances the resulting active
materials' performance. In the case of electrochemical energy storage electrodes,
the coated substrate later functions as current collector which is well-attached
to the active material without the need for any additives. This close connection
decreases electron transfer resistances and saves multiple steps of powder formulation
and coating. Films of a metal–organic framework based on 1,3,5-benzene-tricarboxylate
(BTC) and cobalt(II) cations were electrochemically coated on cobalt foils which
act as the Co2+ cation source. Manganese films were electrodeposited and subsequently
partly redissolved in a linker-containing electrolyte to achieve Mn/Mn–BTC bilayered
films on stainless steel. This procedure extends the method for any kind of current
collector material. The films were thermolysed to gain nanostructured metal oxide
spinel (Me3O4)/carbon hybrid electrodes. Investigations of the electrochemical
properties in regard to supercapacitor applications show that Co3O4/C films exhibit
pseudocapacitance and that Mn3O4/C films are suitable for redox electrodes with
high-rate capability operating in a wide potential range in aqueous electrolytes.
Co–BTC powder was also thermally treated yielding cobalt particles embedded in
a graphitic carbon matrix. The pseudocapacitive properties of conventionally coated
films of this powder material are limited.
article_type: original
author:
- first_name: Julia
full_name: Linnemann, Julia
id: '116779'
last_name: Linnemann
orcid: 0000-0001-6883-5424
- first_name: Laura
full_name: Taudien, Laura
last_name: Taudien
- first_name: Markus
full_name: Klose, Markus
last_name: Klose
- first_name: Lars
full_name: Giebeler, Lars
last_name: Giebeler
citation:
ama: 'Linnemann J, Taudien L, Klose M, Giebeler L. Electrodeposited films to MOF-derived
electrochemical energy storage electrodes: a concept of simplified additive-free
electrode processing for self-standing, ready-to-use materials. Journal of
Materials Chemistry A. 2017;5(35):18420-18428. doi:10.1039/c7ta01874f'
apa: 'Linnemann, J., Taudien, L., Klose, M., & Giebeler, L. (2017). Electrodeposited
films to MOF-derived electrochemical energy storage electrodes: a concept of simplified
additive-free electrode processing for self-standing, ready-to-use materials.
Journal of Materials Chemistry A, 5(35), 18420–18428. https://doi.org/10.1039/c7ta01874f'
bibtex: '@article{Linnemann_Taudien_Klose_Giebeler_2017, title={Electrodeposited
films to MOF-derived electrochemical energy storage electrodes: a concept of simplified
additive-free electrode processing for self-standing, ready-to-use materials},
volume={5}, DOI={10.1039/c7ta01874f},
number={35}, journal={Journal of Materials Chemistry A}, publisher={Royal Society
of Chemistry (RSC)}, author={Linnemann, Julia and Taudien, Laura and Klose, Markus
and Giebeler, Lars}, year={2017}, pages={18420–18428} }'
chicago: 'Linnemann, Julia, Laura Taudien, Markus Klose, and Lars Giebeler. “Electrodeposited
Films to MOF-Derived Electrochemical Energy Storage Electrodes: A Concept of Simplified
Additive-Free Electrode Processing for Self-Standing, Ready-to-Use Materials.”
Journal of Materials Chemistry A 5, no. 35 (2017): 18420–28. https://doi.org/10.1039/c7ta01874f.'
ieee: 'J. Linnemann, L. Taudien, M. Klose, and L. Giebeler, “Electrodeposited films
to MOF-derived electrochemical energy storage electrodes: a concept of simplified
additive-free electrode processing for self-standing, ready-to-use materials,”
Journal of Materials Chemistry A, vol. 5, no. 35, pp. 18420–18428, 2017,
doi: 10.1039/c7ta01874f.'
mla: 'Linnemann, Julia, et al. “Electrodeposited Films to MOF-Derived Electrochemical
Energy Storage Electrodes: A Concept of Simplified Additive-Free Electrode Processing
for Self-Standing, Ready-to-Use Materials.” Journal of Materials Chemistry
A, vol. 5, no. 35, Royal Society of Chemistry (RSC), 2017, pp. 18420–28, doi:10.1039/c7ta01874f.'
short: J. Linnemann, L. Taudien, M. Klose, L. Giebeler, Journal of Materials Chemistry
A 5 (2017) 18420–18428.
date_created: 2025-12-03T15:43:52Z
date_updated: 2025-12-03T16:34:29Z
department:
- _id: '985'
doi: 10.1039/c7ta01874f
extern: '1'
intvolume: ' 5'
issue: '35'
keyword:
- electrodeposition
- metal-organic framework
- MOF
- supercapacitors
language:
- iso: eng
main_file_link:
- open_access: '1'
oa: '1'
page: 18420-18428
publication: Journal of Materials Chemistry A
publication_identifier:
issn:
- 2050-7488
- 2050-7496
publication_status: published
publisher: Royal Society of Chemistry (RSC)
quality_controlled: '1'
status: public
title: 'Electrodeposited films to MOF-derived electrochemical energy storage electrodes:
a concept of simplified additive-free electrode processing for self-standing, ready-to-use
materials'
type: journal_article
user_id: '116779'
volume: 5
year: '2017'
...
---
_id: '62804'
abstract:
- lang: eng
text: We report on the facile synthesis of porous carbons based on a biopolymer
lignin employing a two-step process which includes the activation by KOH in various
amounts under an inert gas atmosphere. The resulting carbons are characterized
with regard to their structural properties and their electrochemical performance
as an active material in double-layer capacitors using for the first time an ionic
liquid (EMIBF4) as the electrolyte for this type of carbon material to enhance
storage ability. A capacitance of more than 200 F g–1 at 10 A g–1 is achieved
for a carbon with a specific surface area of more than 1800 m2 g–1. One of the
most crucial factors determining the electrochemical response of the active materials
was found to be the strong surface functionalization by oxygen-containing groups.
Furthermore, the sulfur content of the carbon precursor lignin does not result
in a significant amount of sulfur-containing surface functionalities which might
interact with the electrolyte.
article_type: original
author:
- first_name: Markus
full_name: Klose, Markus
last_name: Klose
- first_name: Romy
full_name: Reinhold, Romy
last_name: Reinhold
- first_name: Florian
full_name: Logsch, Florian
last_name: Logsch
- first_name: Florian
full_name: Wolke, Florian
last_name: Wolke
- first_name: Julia
full_name: Linnemann, Julia
id: '116779'
last_name: Linnemann
orcid: 0000-0001-6883-5424
- first_name: Ulrich
full_name: Stoeck, Ulrich
last_name: Stoeck
- first_name: Steffen
full_name: Oswald, Steffen
last_name: Oswald
- first_name: Martin
full_name: Uhlemann, Martin
last_name: Uhlemann
- first_name: Juan
full_name: Balach, Juan
last_name: Balach
- first_name: Jens
full_name: Markowski, Jens
last_name: Markowski
- first_name: Peter
full_name: Ay, Peter
last_name: Ay
- first_name: Lars
full_name: Giebeler, Lars
last_name: Giebeler
citation:
ama: Klose M, Reinhold R, Logsch F, et al. Softwood Lignin as a Sustainable Feedstock
for Porous Carbons as Active Material for Supercapacitors Using an Ionic Liquid
Electrolyte. ACS Sustainable Chemistry & Engineering. 2017;5(5):4094-4102.
doi:10.1021/acssuschemeng.7b00058
apa: Klose, M., Reinhold, R., Logsch, F., Wolke, F., Linnemann, J., Stoeck, U.,
Oswald, S., Uhlemann, M., Balach, J., Markowski, J., Ay, P., & Giebeler, L.
(2017). Softwood Lignin as a Sustainable Feedstock for Porous Carbons as Active
Material for Supercapacitors Using an Ionic Liquid Electrolyte. ACS Sustainable
Chemistry & Engineering, 5(5), 4094–4102. https://doi.org/10.1021/acssuschemeng.7b00058
bibtex: '@article{Klose_Reinhold_Logsch_Wolke_Linnemann_Stoeck_Oswald_Uhlemann_Balach_Markowski_et
al._2017, title={Softwood Lignin as a Sustainable Feedstock for Porous Carbons
as Active Material for Supercapacitors Using an Ionic Liquid Electrolyte}, volume={5},
DOI={10.1021/acssuschemeng.7b00058},
number={5}, journal={ACS Sustainable Chemistry & Engineering}, publisher={American
Chemical Society (ACS)}, author={Klose, Markus and Reinhold, Romy and Logsch,
Florian and Wolke, Florian and Linnemann, Julia and Stoeck, Ulrich and Oswald,
Steffen and Uhlemann, Martin and Balach, Juan and Markowski, Jens and et al.},
year={2017}, pages={4094–4102} }'
chicago: 'Klose, Markus, Romy Reinhold, Florian Logsch, Florian Wolke, Julia Linnemann,
Ulrich Stoeck, Steffen Oswald, et al. “Softwood Lignin as a Sustainable Feedstock
for Porous Carbons as Active Material for Supercapacitors Using an Ionic Liquid
Electrolyte.” ACS Sustainable Chemistry & Engineering 5, no. 5 (2017):
4094–4102. https://doi.org/10.1021/acssuschemeng.7b00058.'
ieee: 'M. Klose et al., “Softwood Lignin as a Sustainable Feedstock for Porous
Carbons as Active Material for Supercapacitors Using an Ionic Liquid Electrolyte,”
ACS Sustainable Chemistry & Engineering, vol. 5, no. 5, pp. 4094–4102,
2017, doi: 10.1021/acssuschemeng.7b00058.'
mla: Klose, Markus, et al. “Softwood Lignin as a Sustainable Feedstock for Porous
Carbons as Active Material for Supercapacitors Using an Ionic Liquid Electrolyte.”
ACS Sustainable Chemistry & Engineering, vol. 5, no. 5, American Chemical
Society (ACS), 2017, pp. 4094–102, doi:10.1021/acssuschemeng.7b00058.
short: M. Klose, R. Reinhold, F. Logsch, F. Wolke, J. Linnemann, U. Stoeck, S. Oswald,
M. Uhlemann, J. Balach, J. Markowski, P. Ay, L. Giebeler, ACS Sustainable Chemistry
& Engineering 5 (2017) 4094–4102.
date_created: 2025-12-03T15:33:13Z
date_updated: 2025-12-03T16:36:06Z
department:
- _id: '985'
doi: 10.1021/acssuschemeng.7b00058
extern: '1'
intvolume: ' 5'
issue: '5'
keyword:
- supercapacitor
- carbon
- pyrolysis
- lignin
language:
- iso: eng
page: 4094-4102
publication: ACS Sustainable Chemistry & Engineering
publication_identifier:
issn:
- 2168-0485
- 2168-0485
publication_status: published
publisher: American Chemical Society (ACS)
quality_controlled: '1'
status: public
title: Softwood Lignin as a Sustainable Feedstock for Porous Carbons as Active Material
for Supercapacitors Using an Ionic Liquid Electrolyte
type: journal_article
user_id: '116779'
volume: 5
year: '2017'
...
---
_id: '62822'
author:
- first_name: Yvone
full_name: Dettweiler, Yvone
last_name: Dettweiler
citation:
ama: Dettweiler Y. Enhancing Students’ Knowledge by Meta-Conceptual Instruction.
Universität Paderborn; 2017.
apa: Dettweiler, Y. (2017). Enhancing students’ knowledge by meta-conceptual
instruction. Universität Paderborn.
bibtex: '@book{Dettweiler_2017, place={Paderborn}, title={Enhancing students’ knowledge
by meta-conceptual instruction}, publisher={Universität Paderborn}, author={Dettweiler,
Yvone}, year={2017} }'
chicago: 'Dettweiler, Yvone. Enhancing Students’ Knowledge by Meta-Conceptual
Instruction. Paderborn: Universität Paderborn, 2017.'
ieee: 'Y. Dettweiler, Enhancing students’ knowledge by meta-conceptual instruction.
Paderborn: Universität Paderborn, 2017.'
mla: Dettweiler, Yvone. Enhancing Students’ Knowledge by Meta-Conceptual Instruction.
Universität Paderborn, 2017.
short: Y. Dettweiler, Enhancing Students’ Knowledge by Meta-Conceptual Instruction,
Universität Paderborn, Paderborn, 2017.
date_created: 2025-12-03T21:29:36Z
date_updated: 2025-12-03T21:31:05Z
department:
- _id: '386'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://digital.ub.uni-paderborn.de/hs/content/titleinfo/2319390
oa: '1'
place: Paderborn
publisher: Universität Paderborn
status: public
supervisor:
- first_name: Sabine
full_name: Fechner, Sabine
id: '54823'
last_name: Fechner
orcid: 0000-0001-5645-5870
title: Enhancing students' knowledge by meta-conceptual instruction
type: dissertation
user_id: '54823'
year: '2017'
...
---
_id: '62855'
abstract:
- lang: eng
text: Two N,N'-bis(3-alkoxy-2-hydroxybenzyl)cyclohexane-1,2-diamine proligands,
H2L1 (R = OCH3) and H2L2 (R = OC2H5), and five heterodinuclear ZnII/LnIII complexes,
[Zn(L)(µ-CH3COO)Ln(NO3)2], containing [L1]2– and Gd3+, Tb3+, Er3+, or Yb3+ and
[L2]2– and Yb3+ have been synthesised and structurally characterised. The complexes
are isostructural and crystallise in the P21/n monoclinic space group. Zinc(ii)
is coordinated by the inner N2O2 donor set of the ligand and an oxygen of the
bridging acetate anion; the lanthanide(iii) ions possess an O9 coordination environment
involving the interaction with the ligand’s outer O4 donor set, two bidentate
nitrate ions, and the bridging acetate.
author:
- first_name: Norman
full_name: Kelly, Norman
last_name: Kelly
- first_name: Kathleen
full_name: Schnaars, Kathleen
id: '117735'
last_name: Schnaars
- first_name: Kerstin
full_name: Gloe, Kerstin
last_name: Gloe
- first_name: Thomas
full_name: Doert, Thomas
last_name: Doert
- first_name: Jan J.
full_name: Weigand, Jan J.
last_name: Weigand
- first_name: Karsten
full_name: Gloe, Karsten
last_name: Gloe
citation:
ama: 'Kelly N, Schnaars K, Gloe K, Doert T, Weigand JJ, Gloe K. New Heterodinuclear
Zn/Ln (Ln = Gd, Tb, Er, Yb) Complexes of Hexadentate N,N’-Bis(3-alkoxy-2-hydroxybenzyl)cyclohexane-1,2-diamines:
Synthesis and Structure*. Australian Journal of Chemistry. 2017;70(5):601-607.
doi:10.1071/ch16716'
apa: 'Kelly, N., Schnaars, K., Gloe, K., Doert, T., Weigand, J. J., & Gloe,
K. (2017). New Heterodinuclear Zn/Ln (Ln = Gd, Tb, Er, Yb) Complexes of Hexadentate
N,N’-Bis(3-alkoxy-2-hydroxybenzyl)cyclohexane-1,2-diamines: Synthesis and Structure*.
Australian Journal of Chemistry, 70(5), 601–607. https://doi.org/10.1071/ch16716'
bibtex: '@article{Kelly_Schnaars_Gloe_Doert_Weigand_Gloe_2017, title={New Heterodinuclear
Zn/Ln (Ln = Gd, Tb, Er, Yb) Complexes of Hexadentate N,N’-Bis(3-alkoxy-2-hydroxybenzyl)cyclohexane-1,2-diamines:
Synthesis and Structure*}, volume={70}, DOI={10.1071/ch16716},
number={5}, journal={Australian Journal of Chemistry}, publisher={CSIRO Publishing},
author={Kelly, Norman and Schnaars, Kathleen and Gloe, Kerstin and Doert, Thomas
and Weigand, Jan J. and Gloe, Karsten}, year={2017}, pages={601–607} }'
chicago: 'Kelly, Norman, Kathleen Schnaars, Kerstin Gloe, Thomas Doert, Jan J. Weigand,
and Karsten Gloe. “New Heterodinuclear Zn/Ln (Ln = Gd, Tb, Er, Yb) Complexes of
Hexadentate N,N’-Bis(3-Alkoxy-2-Hydroxybenzyl)Cyclohexane-1,2-Diamines: Synthesis
and Structure*.” Australian Journal of Chemistry 70, no. 5 (2017): 601–7.
https://doi.org/10.1071/ch16716.'
ieee: 'N. Kelly, K. Schnaars, K. Gloe, T. Doert, J. J. Weigand, and K. Gloe, “New
Heterodinuclear Zn/Ln (Ln = Gd, Tb, Er, Yb) Complexes of Hexadentate N,N’-Bis(3-alkoxy-2-hydroxybenzyl)cyclohexane-1,2-diamines:
Synthesis and Structure*,” Australian Journal of Chemistry, vol. 70, no.
5, pp. 601–607, 2017, doi: 10.1071/ch16716.'
mla: 'Kelly, Norman, et al. “New Heterodinuclear Zn/Ln (Ln = Gd, Tb, Er, Yb) Complexes
of Hexadentate N,N’-Bis(3-Alkoxy-2-Hydroxybenzyl)Cyclohexane-1,2-Diamines: Synthesis
and Structure*.” Australian Journal of Chemistry, vol. 70, no. 5, CSIRO
Publishing, 2017, pp. 601–07, doi:10.1071/ch16716.'
short: N. Kelly, K. Schnaars, K. Gloe, T. Doert, J.J. Weigand, K. Gloe, Australian
Journal of Chemistry 70 (2017) 601–607.
date_created: 2025-12-04T12:12:54Z
date_updated: 2025-12-04T12:19:28Z
department:
- _id: '985'
doi: 10.1071/ch16716
extern: '1'
intvolume: ' 70'
issue: '5'
language:
- iso: eng
page: 601-607
publication: Australian Journal of Chemistry
publication_identifier:
issn:
- 0004-9425
- 1445-0038
publication_status: published
publisher: CSIRO Publishing
quality_controlled: '1'
status: public
title: 'New Heterodinuclear Zn/Ln (Ln = Gd, Tb, Er, Yb) Complexes of Hexadentate N,N''-Bis(3-alkoxy-2-hydroxybenzyl)cyclohexane-1,2-diamines:
Synthesis and Structure*'
type: journal_article
user_id: '117735'
volume: 70
year: '2017'
...
---
_id: '10023'
abstract:
- lang: eng
text: We perform a comprehensive theoretical study of the structural and electronic
properties of potassium niobate (KNbO3) in the cubic, tetragonal, orthorhombic,
monoclinic, and rhombohedral phase, based on density-functional theory. The influence
of different parametrizations of the exchange-correlation functional on the investigated
properties is analyzed in detail, and the results are compared to available experimental
data. We argue that the PBEsol and AM05 generalized gradient approximations as
well as the RTPSS meta-generalized gradient approximation yield consistently accurate
structural data for both the external and internal degrees of freedom and are
overall superior to the local-density approximation or other conventional generalized
gradient approximations for the structural characterization of KNbO3. Band-structure
calculations using a HSE-type hybrid functional further indicate significant near
degeneracies of band-edge states in all phases which are expected to be relevant
for the optical response of the material.
article_number: '3981317'
article_type: original
author:
- first_name: Falko
full_name: Schmidt, Falko
id: '35251'
last_name: Schmidt
orcid: 0000-0002-5071-5528
- first_name: Marc
full_name: Landmann, Marc
last_name: Landmann
- first_name: Eva
full_name: Rauls, Eva
last_name: Rauls
- first_name: Nicola
full_name: Argiolas, Nicola
last_name: Argiolas
- 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
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: Schmidt F, Landmann M, Rauls E, et al. Consistent atomic geometries and electronic
structure of five phases of potassium niobate from density-functional theory.
Advances in Materials Science and Engineering. 2017;2017. doi:10.1155/2017/3981317
apa: Schmidt, F., Landmann, M., Rauls, E., Argiolas, N., Sanna, S., Schmidt, W.
G., & Schindlmayr, A. (2017). Consistent atomic geometries and electronic
structure of five phases of potassium niobate from density-functional theory.
Advances in Materials Science and Engineering, 2017, Article 3981317.
https://doi.org/10.1155/2017/3981317
bibtex: '@article{Schmidt_Landmann_Rauls_Argiolas_Sanna_Schmidt_Schindlmayr_2017,
title={Consistent atomic geometries and electronic structure of five phases of
potassium niobate from density-functional theory}, volume={2017}, DOI={10.1155/2017/3981317},
number={3981317}, journal={Advances in Materials Science and Engineering}, publisher={Hindawi},
author={Schmidt, Falko and Landmann, Marc and Rauls, Eva and Argiolas, Nicola
and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2017} }'
chicago: Schmidt, Falko, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna,
Wolf Gero Schmidt, and Arno Schindlmayr. “Consistent Atomic Geometries and Electronic
Structure of Five Phases of Potassium Niobate from Density-Functional Theory.”
Advances in Materials Science and Engineering 2017 (2017). https://doi.org/10.1155/2017/3981317.
ieee: 'F. Schmidt et al., “Consistent atomic geometries and electronic structure
of five phases of potassium niobate from density-functional theory,” Advances
in Materials Science and Engineering, vol. 2017, Art. no. 3981317, 2017, doi:
10.1155/2017/3981317.'
mla: Schmidt, Falko, et al. “Consistent Atomic Geometries and Electronic Structure
of Five Phases of Potassium Niobate from Density-Functional Theory.” Advances
in Materials Science and Engineering, vol. 2017, 3981317, Hindawi, 2017, doi:10.1155/2017/3981317.
short: F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A.
Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).
date_created: 2019-05-29T07:48:32Z
date_updated: 2025-12-05T09:58:11Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '15'
- _id: '35'
- _id: '27'
doi: 10.1155/2017/3981317
external_id:
isi:
- '000394873300001'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T09:27:19Z
date_updated: 2020-08-30T14:37:31Z
description: Creative Commons Attribution 4.0 International Public License (CC BY
4.0)
file_id: '18538'
file_name: 3981317.pdf
file_size: 985948
relation: main_file
title: Consistent atomic geometries and electronic structure of five phases of potassium
niobate from density-functional theory
file_date_updated: 2020-08-30T14:37:31Z
has_accepted_license: '1'
intvolume: ' 2017'
isi: '1'
language:
- iso: eng
oa: '1'
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: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Advances in Materials Science and Engineering
publication_identifier:
eissn:
- 1687-8442
issn:
- 1687-8434
publication_status: published
publisher: Hindawi
quality_controlled: '1'
status: public
title: Consistent atomic geometries and electronic structure of five phases of potassium
niobate from density-functional theory
type: journal_article
user_id: '16199'
volume: 2017
year: '2017'
...
---
_id: '13353'
article_number: '31056'
author:
- first_name: Przemyslaw
full_name: Lewandowski, Przemyslaw
last_name: Lewandowski
- first_name: Samuel M. H.
full_name: Luk, Samuel M. H.
last_name: Luk
- first_name: Chris K. P.
full_name: Chan, Chris K. P.
last_name: Chan
- first_name: P. T.
full_name: Leung, P. T.
last_name: Leung
- first_name: N. H.
full_name: Kwong, N. H.
last_name: Kwong
- first_name: Rolf
full_name: Binder, Rolf
last_name: Binder
- first_name: Stefan
full_name: Schumacher, Stefan
id: '27271'
last_name: Schumacher
orcid: 0000-0003-4042-4951
citation:
ama: Lewandowski P, Luk SMH, Chan CKP, et al. Directional optical switching and
transistor functionality using optical parametric oscillation in a spinor polariton
fluid. Optics Express. 2017;25(25). doi:10.1364/oe.25.031056
apa: Lewandowski, P., Luk, S. M. H., Chan, C. K. P., Leung, P. T., Kwong, N. H.,
Binder, R., & Schumacher, S. (2017). Directional optical switching and transistor
functionality using optical parametric oscillation in a spinor polariton fluid.
Optics Express, 25(25), Article 31056. https://doi.org/10.1364/oe.25.031056
bibtex: '@article{Lewandowski_Luk_Chan_Leung_Kwong_Binder_Schumacher_2017, title={Directional
optical switching and transistor functionality using optical parametric oscillation
in a spinor polariton fluid}, volume={25}, DOI={10.1364/oe.25.031056},
number={2531056}, journal={Optics Express}, author={Lewandowski, Przemyslaw and
Luk, Samuel M. H. and Chan, Chris K. P. and Leung, P. T. and Kwong, N. H. and
Binder, Rolf and Schumacher, Stefan}, year={2017} }'
chicago: Lewandowski, Przemyslaw, Samuel M. H. Luk, Chris K. P. Chan, P. T. Leung,
N. H. Kwong, Rolf Binder, and Stefan Schumacher. “Directional Optical Switching
and Transistor Functionality Using Optical Parametric Oscillation in a Spinor
Polariton Fluid.” Optics Express 25, no. 25 (2017). https://doi.org/10.1364/oe.25.031056.
ieee: 'P. Lewandowski et al., “Directional optical switching and transistor
functionality using optical parametric oscillation in a spinor polariton fluid,”
Optics Express, vol. 25, no. 25, Art. no. 31056, 2017, doi: 10.1364/oe.25.031056.'
mla: Lewandowski, Przemyslaw, et al. “Directional Optical Switching and Transistor
Functionality Using Optical Parametric Oscillation in a Spinor Polariton Fluid.”
Optics Express, vol. 25, no. 25, 31056, 2017, doi:10.1364/oe.25.031056.
short: P. Lewandowski, S.M.H. Luk, C.K.P. Chan, P.T. Leung, N.H. Kwong, R. Binder,
S. Schumacher, Optics Express 25 (2017).
date_created: 2019-09-19T13:58:49Z
date_updated: 2025-12-05T10:03:13Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1364/oe.25.031056
intvolume: ' 25'
issue: '25'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Optics Express
publication_identifier:
issn:
- 1094-4087
publication_status: published
status: public
title: Directional optical switching and transistor functionality using optical parametric
oscillation in a spinor polariton fluid
type: journal_article
user_id: '16199'
volume: 25
year: '2017'
...
---
_id: '13354'
author:
- first_name: S. M. H.
full_name: Luk, S. M. H.
last_name: Luk
- first_name: N. H.
full_name: Kwong, N. H.
last_name: Kwong
- first_name: P.
full_name: Lewandowski, P.
last_name: Lewandowski
- first_name: Stefan
full_name: Schumacher, Stefan
id: '27271'
last_name: Schumacher
orcid: 0000-0003-4042-4951
- first_name: R.
full_name: Binder, R.
last_name: Binder
citation:
ama: Luk SMH, Kwong NH, Lewandowski P, Schumacher S, Binder R. Optically Controlled
Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid. Physical
Review Letters. 2017;119(11). doi:10.1103/physrevlett.119.113903
apa: Luk, S. M. H., Kwong, N. H., Lewandowski, P., Schumacher, S., & Binder,
R. (2017). Optically Controlled Orbital Angular Momentum Generation in a Polaritonic
Quantum Fluid. Physical Review Letters, 119(11). https://doi.org/10.1103/physrevlett.119.113903
bibtex: '@article{Luk_Kwong_Lewandowski_Schumacher_Binder_2017, title={Optically
Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid},
volume={119}, DOI={10.1103/physrevlett.119.113903},
number={11}, journal={Physical Review Letters}, author={Luk, S. M. H. and Kwong,
N. H. and Lewandowski, P. and Schumacher, Stefan and Binder, R.}, year={2017}
}'
chicago: Luk, S. M. H., N. H. Kwong, P. Lewandowski, Stefan Schumacher, and R. Binder.
“Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum
Fluid.” Physical Review Letters 119, no. 11 (2017). https://doi.org/10.1103/physrevlett.119.113903.
ieee: 'S. M. H. Luk, N. H. Kwong, P. Lewandowski, S. Schumacher, and R. Binder,
“Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum
Fluid,” Physical Review Letters, vol. 119, no. 11, 2017, doi: 10.1103/physrevlett.119.113903.'
mla: Luk, S. M. H., et al. “Optically Controlled Orbital Angular Momentum Generation
in a Polaritonic Quantum Fluid.” Physical Review Letters, vol. 119, no.
11, 2017, doi:10.1103/physrevlett.119.113903.
short: S.M.H. Luk, N.H. Kwong, P. Lewandowski, S. Schumacher, R. Binder, Physical
Review Letters 119 (2017).
date_created: 2019-09-19T13:59:49Z
date_updated: 2025-12-05T10:02:42Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevlett.119.113903
intvolume: ' 119'
issue: '11'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review Letters
publication_identifier:
issn:
- 0031-9007
- 1079-7114
publication_status: published
status: public
title: Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum
Fluid
type: journal_article
user_id: '16199'
volume: 119
year: '2017'
...
---
_id: '13364'
article_number: '034006'
author:
- first_name: N H
full_name: Kwong, N H
last_name: Kwong
- first_name: C Y
full_name: Tsang, C Y
last_name: Tsang
- first_name: Samuel M H
full_name: Luk, Samuel M H
last_name: Luk
- first_name: Y C
full_name: Tse, Y C
last_name: Tse
- first_name: Chris K P
full_name: Chan, Chris K P
last_name: Chan
- first_name: P
full_name: Lewandowski, P
last_name: Lewandowski
- first_name: P T
full_name: Leung, P T
last_name: Leung
- first_name: Stefan
full_name: Schumacher, Stefan
id: '27271'
last_name: Schumacher
orcid: 0000-0003-4042-4951
- first_name: R
full_name: Binder, R
last_name: Binder
citation:
ama: Kwong NH, Tsang CY, Luk SMH, et al. Optical switching of polariton density
patterns in a semiconductor microcavity. Physica Scripta. Published online
2017. doi:10.1088/1402-4896/aa58f6
apa: Kwong, N. H., Tsang, C. Y., Luk, S. M. H., Tse, Y. C., Chan, C. K. P., Lewandowski,
P., Leung, P. T., Schumacher, S., & Binder, R. (2017). Optical switching of
polariton density patterns in a semiconductor microcavity. Physica Scripta,
Article 034006. https://doi.org/10.1088/1402-4896/aa58f6
bibtex: '@article{Kwong_Tsang_Luk_Tse_Chan_Lewandowski_Leung_Schumacher_Binder_2017,
title={Optical switching of polariton density patterns in a semiconductor microcavity},
DOI={10.1088/1402-4896/aa58f6},
number={034006}, journal={Physica Scripta}, author={Kwong, N H and Tsang, C Y
and Luk, Samuel M H and Tse, Y C and Chan, Chris K P and Lewandowski, P and Leung,
P T and Schumacher, Stefan and Binder, R}, year={2017} }'
chicago: Kwong, N H, C Y Tsang, Samuel M H Luk, Y C Tse, Chris K P Chan, P Lewandowski,
P T Leung, Stefan Schumacher, and R Binder. “Optical Switching of Polariton Density
Patterns in a Semiconductor Microcavity.” Physica Scripta, 2017. https://doi.org/10.1088/1402-4896/aa58f6.
ieee: 'N. H. Kwong et al., “Optical switching of polariton density patterns
in a semiconductor microcavity,” Physica Scripta, Art. no. 034006, 2017,
doi: 10.1088/1402-4896/aa58f6.'
mla: Kwong, N. H., et al. “Optical Switching of Polariton Density Patterns in a
Semiconductor Microcavity.” Physica Scripta, 034006, 2017, doi:10.1088/1402-4896/aa58f6.
short: N.H. Kwong, C.Y. Tsang, S.M.H. Luk, Y.C. Tse, C.K.P. Chan, P. Lewandowski,
P.T. Leung, S. Schumacher, R. Binder, Physica Scripta (2017).
date_created: 2019-09-19T14:29:54Z
date_updated: 2025-12-05T10:01:39Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '35'
- _id: '27'
doi: 10.1088/1402-4896/aa58f6
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physica Scripta
publication_identifier:
issn:
- 0031-8949
- 1402-4896
publication_status: published
status: public
title: Optical switching of polariton density patterns in a semiconductor microcavity
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '13360'
author:
- first_name: Christian
full_name: Wiebeler, Christian
last_name: Wiebeler
- first_name: Felix
full_name: Plasser, Felix
last_name: Plasser
- first_name: Gordon J.
full_name: Hedley, Gordon J.
last_name: Hedley
- first_name: Arvydas
full_name: Ruseckas, Arvydas
last_name: Ruseckas
- first_name: Ifor D. W.
full_name: Samuel, Ifor D. W.
last_name: Samuel
- first_name: Stefan
full_name: Schumacher, Stefan
id: '27271'
last_name: Schumacher
orcid: 0000-0003-4042-4951
citation:
ama: Wiebeler C, Plasser F, Hedley GJ, Ruseckas A, Samuel IDW, Schumacher S. Ultrafast
Electronic Energy Transfer in an Orthogonal Molecular Dyad. The Journal of
Physical Chemistry Letters. Published online 2017:1086-1092. doi:10.1021/acs.jpclett.7b00089
apa: Wiebeler, C., Plasser, F., Hedley, G. J., Ruseckas, A., Samuel, I. D. W., &
Schumacher, S. (2017). Ultrafast Electronic Energy Transfer in an Orthogonal Molecular
Dyad. The Journal of Physical Chemistry Letters, 1086–1092. https://doi.org/10.1021/acs.jpclett.7b00089
bibtex: '@article{Wiebeler_Plasser_Hedley_Ruseckas_Samuel_Schumacher_2017, title={Ultrafast
Electronic Energy Transfer in an Orthogonal Molecular Dyad}, DOI={10.1021/acs.jpclett.7b00089},
journal={The Journal of Physical Chemistry Letters}, author={Wiebeler, Christian
and Plasser, Felix and Hedley, Gordon J. and Ruseckas, Arvydas and Samuel, Ifor
D. W. and Schumacher, Stefan}, year={2017}, pages={1086–1092} }'
chicago: Wiebeler, Christian, Felix Plasser, Gordon J. Hedley, Arvydas Ruseckas,
Ifor D. W. Samuel, and Stefan Schumacher. “Ultrafast Electronic Energy Transfer
in an Orthogonal Molecular Dyad.” The Journal of Physical Chemistry Letters,
2017, 1086–92. https://doi.org/10.1021/acs.jpclett.7b00089.
ieee: 'C. Wiebeler, F. Plasser, G. J. Hedley, A. Ruseckas, I. D. W. Samuel, and
S. Schumacher, “Ultrafast Electronic Energy Transfer in an Orthogonal Molecular
Dyad,” The Journal of Physical Chemistry Letters, pp. 1086–1092, 2017,
doi: 10.1021/acs.jpclett.7b00089.'
mla: Wiebeler, Christian, et al. “Ultrafast Electronic Energy Transfer in an Orthogonal
Molecular Dyad.” The Journal of Physical Chemistry Letters, 2017, pp. 1086–92,
doi:10.1021/acs.jpclett.7b00089.
short: C. Wiebeler, F. Plasser, G.J. Hedley, A. Ruseckas, I.D.W. Samuel, S. Schumacher,
The Journal of Physical Chemistry Letters (2017) 1086–1092.
date_created: 2019-09-19T14:21:34Z
date_updated: 2025-12-05T10:02:19Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '230'
- _id: '35'
- _id: '27'
doi: 10.1021/acs.jpclett.7b00089
language:
- iso: eng
page: 1086-1092
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry Letters
publication_identifier:
issn:
- 1948-7185
publication_status: published
status: public
title: Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '10021'
abstract:
- lang: eng
text: The optical properties of pristine and titanium-doped LiNbO3 are modeled from
first principles. The dielectric functions are calculated within time-dependent
density-functional theory, and a model long-range contribution is employed for
the exchange-correlation kernel in order to account for the electron-hole binding.
Our study focuses on the influence of substitutional titanium atoms on lithium
sites. We show that an increasing titanium concentration enhances the values of
the refractive indices and the reflectivity.
article_number: '034401'
article_type: original
author:
- first_name: Michael
full_name: Friedrich, Michael
last_name: Friedrich
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
citation:
ama: Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Optical properties of titanium-doped
lithium niobate from time-dependent density-functional theory. Physical Review
Materials. 2017;1(3). doi:10.1103/PhysRevMaterials.1.034401
apa: Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2017). Optical
properties of titanium-doped lithium niobate from time-dependent density-functional
theory. Physical Review Materials, 1(3), Article 034401. https://doi.org/10.1103/PhysRevMaterials.1.034401
bibtex: '@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Optical properties
of titanium-doped lithium niobate from time-dependent density-functional theory},
volume={1}, DOI={10.1103/PhysRevMaterials.1.034401},
number={3034401}, journal={Physical Review Materials}, publisher={American Physical
Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno
and Sanna, Simone}, year={2017} }'
chicago: Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna.
“Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional
Theory.” Physical Review Materials 1, no. 3 (2017). https://doi.org/10.1103/PhysRevMaterials.1.034401.
ieee: 'M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Optical properties
of titanium-doped lithium niobate from time-dependent density-functional theory,”
Physical Review Materials, vol. 1, no. 3, Art. no. 034401, 2017, doi: 10.1103/PhysRevMaterials.1.034401.'
mla: Friedrich, Michael, et al. “Optical Properties of Titanium-Doped Lithium Niobate
from Time-Dependent Density-Functional Theory.” Physical Review Materials,
vol. 1, no. 3, 034401, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.034401.
short: M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials
1 (2017).
date_created: 2019-05-29T07:42:33Z
date_updated: 2025-12-05T10:07:07Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '27'
doi: 10.1103/PhysRevMaterials.1.034401
external_id:
isi:
- '000416562300001'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-27T19:39:54Z
date_updated: 2020-08-30T14:36:11Z
description: © 2017 American Physical Society
file_id: '18467'
file_name: PhysRevMaterials.1.034401.pdf
file_size: 708075
relation: main_file
title: Optical properties of titanium-doped lithium niobate from time-dependent
density-functional theory
file_date_updated: 2020-08-30T14:36:11Z
has_accepted_license: '1'
intvolume: ' 1'
isi: '1'
issue: '3'
language:
- iso: eng
oa: '1'
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: '68'
name: TRR 142 - Subproject B3
publication: Physical Review Materials
publication_identifier:
issn:
- 2475-9953
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
related_material:
record:
- id: '13410'
relation: other
status: public
status: public
title: Optical properties of titanium-doped lithium niobate from time-dependent density-functional
theory
type: journal_article
user_id: '16199'
volume: 1
year: '2017'
...
---
_id: '13424'
author:
- first_name: Hazem
full_name: Aldahhak, Hazem
id: '26687'
last_name: Aldahhak
- first_name: M.
full_name: Paszkiewicz, M.
last_name: Paszkiewicz
- first_name: F.
full_name: Allegretti, F.
last_name: Allegretti
- first_name: D. A.
full_name: Duncan, D. A.
last_name: Duncan
- first_name: S.
full_name: Tebi, S.
last_name: Tebi
- first_name: P. S.
full_name: Deimel, P. S.
last_name: Deimel
- first_name: P.
full_name: Casado Aguilar, P.
last_name: Casado Aguilar
- first_name: Y.-Q.
full_name: Zhang, Y.-Q.
last_name: Zhang
- first_name: A. C.
full_name: Papageorgiou, A. C.
last_name: Papageorgiou
- first_name: R.
full_name: Koch, R.
last_name: Koch
- first_name: J. V.
full_name: Barth, J. V.
last_name: Barth
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: S.
full_name: Müllegger, S.
last_name: Müllegger
- first_name: W.
full_name: Schöfberger, W.
last_name: Schöfberger
- first_name: F.
full_name: Klappenberger, F.
last_name: Klappenberger
- first_name: E.
full_name: Rauls, E.
last_name: Rauls
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
citation:
ama: 'Aldahhak H, Paszkiewicz M, Allegretti F, et al. X-ray Spectroscopy of Thin
Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.
The Journal of Physical Chemistry C. 2017;121:2192-2200. doi:10.1021/acs.jpcc.6b09935'
apa: 'Aldahhak, H., Paszkiewicz, M., Allegretti, F., Duncan, D. A., Tebi, S., Deimel,
P. S., Casado Aguilar, P., Zhang, Y.-Q., Papageorgiou, A. C., Koch, R., Barth,
J. V., Schmidt, W. G., Müllegger, S., Schöfberger, W., Klappenberger, F., Rauls,
E., & Gerstmann, U. (2017). X-ray Spectroscopy of Thin Film Free-Base Corroles:
A Combined Theoretical and Experimental Characterization. The Journal of Physical
Chemistry C, 121, 2192–2200. https://doi.org/10.1021/acs.jpcc.6b09935'
bibtex: '@article{Aldahhak_Paszkiewicz_Allegretti_Duncan_Tebi_Deimel_Casado Aguilar_Zhang_Papageorgiou_Koch_et
al._2017, title={X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined
Theoretical and Experimental Characterization}, volume={121}, DOI={10.1021/acs.jpcc.6b09935},
journal={The Journal of Physical Chemistry C}, author={Aldahhak, Hazem and Paszkiewicz,
M. and Allegretti, F. and Duncan, D. A. and Tebi, S. and Deimel, P. S. and Casado
Aguilar, P. and Zhang, Y.-Q. and Papageorgiou, A. C. and Koch, R. and et al.},
year={2017}, pages={2192–2200} }'
chicago: 'Aldahhak, Hazem, M. Paszkiewicz, F. Allegretti, D. A. Duncan, S. Tebi,
P. S. Deimel, P. Casado Aguilar, et al. “X-Ray Spectroscopy of Thin Film Free-Base
Corroles: A Combined Theoretical and Experimental Characterization.” The Journal
of Physical Chemistry C 121 (2017): 2192–2200. https://doi.org/10.1021/acs.jpcc.6b09935.'
ieee: 'H. Aldahhak et al., “X-ray Spectroscopy of Thin Film Free-Base Corroles:
A Combined Theoretical and Experimental Characterization,” The Journal of Physical
Chemistry C, vol. 121, pp. 2192–2200, 2017, doi: 10.1021/acs.jpcc.6b09935.'
mla: 'Aldahhak, Hazem, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles:
A Combined Theoretical and Experimental Characterization.” The Journal of Physical
Chemistry C, vol. 121, 2017, pp. 2192–200, doi:10.1021/acs.jpcc.6b09935.'
short: H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel,
P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt,
S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal
of Physical Chemistry C 121 (2017) 2192–2200.
date_created: 2019-09-20T12:14:02Z
date_updated: 2025-12-05T10:09:30Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1021/acs.jpcc.6b09935
funded_apc: '1'
intvolume: ' 121'
language:
- iso: eng
page: 2192-2200
project:
- _id: '52'
name: 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
status: public
title: 'X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical
and Experimental Characterization'
type: journal_article
user_id: '16199'
volume: 121
year: '2017'
...
---
_id: '13423'
author:
- first_name: Stefano
full_name: Tebi, Stefano
last_name: Tebi
- first_name: Mateusz
full_name: Paszkiewicz, Mateusz
last_name: Paszkiewicz
- first_name: Hazem
full_name: Aldahhak, Hazem
last_name: Aldahhak
- first_name: Francesco
full_name: Allegretti, Francesco
last_name: Allegretti
- first_name: Sabrina
full_name: Gonglach, Sabrina
last_name: Gonglach
- first_name: Michael
full_name: Haas, Michael
last_name: Haas
- first_name: Mario
full_name: Waser, Mario
last_name: Waser
- first_name: Peter S.
full_name: Deimel, Peter S.
last_name: Deimel
- first_name: Pablo Casado
full_name: Aguilar, Pablo Casado
last_name: Aguilar
- first_name: Yi-Qi
full_name: Zhang, Yi-Qi
last_name: Zhang
- first_name: Anthoula C.
full_name: Papageorgiou, Anthoula C.
last_name: Papageorgiou
- first_name: David A.
full_name: Duncan, David A.
last_name: Duncan
- first_name: Johannes V.
full_name: Barth, Johannes V.
last_name: Barth
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Reinhold
full_name: Koch, Reinhold
last_name: Koch
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Eva
full_name: Rauls, Eva
last_name: Rauls
- first_name: Florian
full_name: Klappenberger, Florian
last_name: Klappenberger
- first_name: Wolfgang
full_name: Schöfberger, Wolfgang
last_name: Schöfberger
- first_name: Stefan
full_name: Müllegger, Stefan
last_name: Müllegger
citation:
ama: Tebi S, Paszkiewicz M, Aldahhak H, et al. On-Surface Site-Selective Cyclization
of Corrole Radicals. ACS Nano. Published online 2017:3383-3391. doi:10.1021/acsnano.7b00766
apa: Tebi, S., Paszkiewicz, M., Aldahhak, H., Allegretti, F., Gonglach, S., Haas,
M., Waser, M., Deimel, P. S., Aguilar, P. C., Zhang, Y.-Q., Papageorgiou, A. C.,
Duncan, D. A., Barth, J. V., Schmidt, W. G., Koch, R., Gerstmann, U., Rauls, E.,
Klappenberger, F., Schöfberger, W., & Müllegger, S. (2017). On-Surface Site-Selective
Cyclization of Corrole Radicals. ACS Nano, 3383–3391. https://doi.org/10.1021/acsnano.7b00766
bibtex: '@article{Tebi_Paszkiewicz_Aldahhak_Allegretti_Gonglach_Haas_Waser_Deimel_Aguilar_Zhang_et
al._2017, title={On-Surface Site-Selective Cyclization of Corrole Radicals}, DOI={10.1021/acsnano.7b00766}, journal={ACS
Nano}, author={Tebi, Stefano and Paszkiewicz, Mateusz and Aldahhak, Hazem and
Allegretti, Francesco and Gonglach, Sabrina and Haas, Michael and Waser, Mario
and Deimel, Peter S. and Aguilar, Pablo Casado and Zhang, Yi-Qi and et al.}, year={2017},
pages={3383–3391} }'
chicago: Tebi, Stefano, Mateusz Paszkiewicz, Hazem Aldahhak, Francesco Allegretti,
Sabrina Gonglach, Michael Haas, Mario Waser, et al. “On-Surface Site-Selective
Cyclization of Corrole Radicals.” ACS Nano, 2017, 3383–91. https://doi.org/10.1021/acsnano.7b00766.
ieee: 'S. Tebi et al., “On-Surface Site-Selective Cyclization of Corrole
Radicals,” ACS Nano, pp. 3383–3391, 2017, doi: 10.1021/acsnano.7b00766.'
mla: Tebi, Stefano, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.”
ACS Nano, 2017, pp. 3383–91, doi:10.1021/acsnano.7b00766.
short: S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, S. Gonglach, M. Haas,
M. Waser, P.S. Deimel, P.C. Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, D.A. Duncan,
J.V. Barth, W.G. Schmidt, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W.
Schöfberger, S. Müllegger, ACS Nano (2017) 3383–3391.
date_created: 2019-09-20T12:12:27Z
date_updated: 2025-12-05T10:10:16Z
department:
- _id: '15'
- _id: '295'
- _id: '170'
- _id: '35'
- _id: '790'
- _id: '230'
- _id: '27'
doi: 10.1021/acsnano.7b00766
language:
- iso: eng
page: 3383-3391
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: ACS Nano
publication_identifier:
issn:
- 1936-0851
- 1936-086X
publication_status: published
status: public
title: On-Surface Site-Selective Cyclization of Corrole Radicals
type: journal_article
user_id: '16199'
year: '2017'
...
---
_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: '13427'
author:
- first_name: Daijiro
full_name: Nozaki, Daijiro
last_name: Nozaki
- first_name: Andreas
full_name: Lücke, Andreas
last_name: Lücke
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Nozaki D, Lücke A, Schmidt WG. Molecular Orbital Rule for Quantum Interference
in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital
Level Crossing. The Journal of Physical Chemistry Letters. Published online
2017:727-732. doi:10.1021/acs.jpclett.6b02989'
apa: 'Nozaki, D., Lücke, A., & Schmidt, W. G. (2017). Molecular Orbital Rule
for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity
Switching Induced by Orbital Level Crossing. The Journal of Physical Chemistry
Letters, 727–732. https://doi.org/10.1021/acs.jpclett.6b02989'
bibtex: '@article{Nozaki_Lücke_Schmidt_2017, title={Molecular Orbital Rule for Quantum
Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching
Induced by Orbital Level Crossing}, DOI={10.1021/acs.jpclett.6b02989},
journal={The Journal of Physical Chemistry Letters}, author={Nozaki, Daijiro and
Lücke, Andreas and Schmidt, Wolf Gero}, year={2017}, pages={727–732} }'
chicago: 'Nozaki, Daijiro, Andreas Lücke, and Wolf Gero Schmidt. “Molecular Orbital
Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity
Switching Induced by Orbital Level Crossing.” The Journal of Physical Chemistry
Letters, 2017, 727–32. https://doi.org/10.1021/acs.jpclett.6b02989.'
ieee: 'D. Nozaki, A. Lücke, and W. G. Schmidt, “Molecular Orbital Rule for Quantum
Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching
Induced by Orbital Level Crossing,” The Journal of Physical Chemistry Letters,
pp. 727–732, 2017, doi: 10.1021/acs.jpclett.6b02989.'
mla: 'Nozaki, Daijiro, et al. “Molecular Orbital Rule for Quantum Interference in
Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital
Level Crossing.” The Journal of Physical Chemistry Letters, 2017, pp. 727–32,
doi:10.1021/acs.jpclett.6b02989.'
short: D. Nozaki, A. Lücke, W.G. Schmidt, The Journal of Physical Chemistry Letters
(2017) 727–732.
date_created: 2019-09-20T12:18:11Z
date_updated: 2025-12-05T10:07:43Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1021/acs.jpclett.6b02989
language:
- iso: eng
page: 727-732
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry Letters
publication_identifier:
issn:
- 1948-7185
publication_status: published
status: public
title: 'Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers:
Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing'
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '13425'
author:
- first_name: M.
full_name: Rohrmüller, M.
last_name: Rohrmüller
- 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: Rohrmüller M, Schmidt WG, Gerstmann U. Electron paramagnetic resonance calculations
for hydrogenated Si surfaces. Physical Review B. 2017;95(12). doi:10.1103/physrevb.95.125310
apa: Rohrmüller, M., Schmidt, W. G., & Gerstmann, U. (2017). Electron paramagnetic
resonance calculations for hydrogenated Si surfaces. Physical Review B,
95(12). https://doi.org/10.1103/physrevb.95.125310
bibtex: '@article{Rohrmüller_Schmidt_Gerstmann_2017, title={Electron paramagnetic
resonance calculations for hydrogenated Si surfaces}, volume={95}, DOI={10.1103/physrevb.95.125310},
number={12}, journal={Physical Review B}, author={Rohrmüller, M. and Schmidt,
Wolf Gero and Gerstmann, Uwe}, year={2017} }'
chicago: Rohrmüller, M., Wolf Gero Schmidt, and Uwe Gerstmann. “Electron Paramagnetic
Resonance Calculations for Hydrogenated Si Surfaces.” Physical Review B
95, no. 12 (2017). https://doi.org/10.1103/physrevb.95.125310.
ieee: 'M. Rohrmüller, W. G. Schmidt, and U. Gerstmann, “Electron paramagnetic resonance
calculations for hydrogenated Si surfaces,” Physical Review B, vol. 95,
no. 12, 2017, doi: 10.1103/physrevb.95.125310.'
mla: Rohrmüller, M., et al. “Electron Paramagnetic Resonance Calculations for Hydrogenated
Si Surfaces.” Physical Review B, vol. 95, no. 12, 2017, doi:10.1103/physrevb.95.125310.
short: M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).
date_created: 2019-09-20T12:15:36Z
date_updated: 2025-12-05T10:08:55Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '230'
- _id: '35'
- _id: '27'
doi: 10.1103/physrevb.95.125310
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: Electron paramagnetic resonance calculations for hydrogenated Si surfaces
type: journal_article
user_id: '16199'
volume: 95
year: '2017'
...
---
_id: '13416'
abstract:
- lang: eng
text: 'The optical properties of congruent lithium niobate are analyzed from first
principles. The dielectric function of the material is calculated within time-dependent
density-functional theory. The effects of isolated intrinsic defects and defect
pairs, including the NbLi4+ antisite and the NbLi4+−NbNb4+ pair, commonly addressed
as a bound polaron and bipolaron, respectively, are discussed in detail. In addition,
we present further possible realizations of polaronic and bipolaronic systems.
The absorption feature around 1.64 eV, ascribed to small bound polarons [O. F.
Schirmer et al., J. Phys.: Condens. Matter 21, 123201 (2009)], is nicely reproduced
within these models. Among the investigated defects, we find that the presence
of bipolarons at bound interstitial-vacancy pairs NbV−VLi can best explain the
experimentally observed broad absorption band at 2.5 eV. Our results provide a
microscopic model for the observed optical spectra and suggest that, besides NbLi
antisites and Nb and Li vacancies, Nb interstitials are also formed in congruent
lithium-niobate samples.'
article_number: '054406'
article_type: original
author:
- first_name: Michael
full_name: Friedrich, Michael
last_name: Friedrich
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
citation:
ama: Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Polaron optical absorption
in congruent lithium niobate from time-dependent density-functional theory. Physical
Review Materials. 2017;1(5). doi:10.1103/PhysRevMaterials.1.054406
apa: Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2017). Polaron
optical absorption in congruent lithium niobate from time-dependent density-functional
theory. Physical Review Materials, 1(5), Article 054406. https://doi.org/10.1103/PhysRevMaterials.1.054406
bibtex: '@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Polaron optical
absorption in congruent lithium niobate from time-dependent density-functional
theory}, volume={1}, DOI={10.1103/PhysRevMaterials.1.054406},
number={5054406}, journal={Physical Review Materials}, publisher={American Physical
Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno
and Sanna, Simone}, year={2017} }'
chicago: Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna.
“Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional
Theory.” Physical Review Materials 1, no. 5 (2017). https://doi.org/10.1103/PhysRevMaterials.1.054406.
ieee: 'M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical
absorption in congruent lithium niobate from time-dependent density-functional
theory,” Physical Review Materials, vol. 1, no. 5, Art. no. 054406, 2017,
doi: 10.1103/PhysRevMaterials.1.054406.'
mla: Friedrich, Michael, et al. “Polaron Optical Absorption in Congruent Lithium
Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials,
vol. 1, no. 5, 054406, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.054406.
short: M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials
1 (2017).
date_created: 2019-09-20T11:54:25Z
date_updated: 2025-12-05T10:14:23Z
ddc:
- '530'
department:
- _id: '296'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '15'
- _id: '27'
doi: 10.1103/PhysRevMaterials.1.054406
external_id:
isi:
- '000416586100003'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-27T19:43:49Z
date_updated: 2020-08-30T14:38:50Z
description: © 2017 American Physical Society
file_id: '18468'
file_name: PhysRevMaterials.1.054406.pdf
file_size: 1417182
relation: main_file
title: Polaron optical absorption in congruent lithium niobate from time-dependent
density-functional theory
file_date_updated: 2020-08-30T14:38:50Z
has_accepted_license: '1'
intvolume: ' 1'
isi: '1'
issue: '5'
language:
- iso: eng
oa: '1'
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: '68'
name: TRR 142 - Subproject B3
- _id: '69'
name: TRR 142 - Subproject B4
publication: Physical Review Materials
publication_identifier:
eissn:
- 2475-9953
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Polaron optical absorption in congruent lithium niobate from time-dependent
density-functional theory
type: journal_article
user_id: '16199'
volume: 1
year: '2017'
...
---
_id: '13419'
author:
- first_name: T.
full_name: Frigge, T.
last_name: Frigge
- first_name: B.
full_name: Hafke, B.
last_name: Hafke
- first_name: T.
full_name: Witte, T.
last_name: Witte
- first_name: B.
full_name: Krenzer, B.
last_name: Krenzer
- first_name: C.
full_name: Streubühr, C.
last_name: Streubühr
- first_name: A.
full_name: Samad Syed, A.
last_name: Samad Syed
- first_name: V.
full_name: Mikšić Trontl, V.
last_name: Mikšić Trontl
- first_name: I.
full_name: Avigo, I.
last_name: Avigo
- first_name: P.
full_name: Zhou, P.
last_name: Zhou
- first_name: M.
full_name: Ligges, M.
last_name: Ligges
- first_name: D.
full_name: von der Linde, D.
last_name: von der Linde
- first_name: U.
full_name: Bovensiepen, U.
last_name: Bovensiepen
- first_name: M.
full_name: Horn-von Hoegen, M.
last_name: Horn-von Hoegen
- first_name: S.
full_name: Wippermann, S.
last_name: Wippermann
- first_name: A.
full_name: Lücke, A.
last_name: Lücke
- first_name: S.
full_name: Sanna, S.
last_name: Sanna
- 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: Frigge T, Hafke B, Witte T, et al. Optically excited structural transition
in atomic wires on surfaces at the quantum limit. Nature. 2017;544:207-211.
doi:10.1038/nature21432
apa: Frigge, T., Hafke, B., Witte, T., Krenzer, B., Streubühr, C., Samad Syed, A.,
Mikšić Trontl, V., Avigo, I., Zhou, P., Ligges, M., von der Linde, D., Bovensiepen,
U., Horn-von Hoegen, M., Wippermann, S., Lücke, A., Sanna, S., Gerstmann, U.,
& Schmidt, W. G. (2017). Optically excited structural transition in atomic
wires on surfaces at the quantum limit. Nature, 544, 207–211. https://doi.org/10.1038/nature21432
bibtex: '@article{Frigge_Hafke_Witte_Krenzer_Streubühr_Samad Syed_Mikšić Trontl_Avigo_Zhou_Ligges_et
al._2017, title={Optically excited structural transition in atomic wires on surfaces
at the quantum limit}, volume={544}, DOI={10.1038/nature21432},
journal={Nature}, author={Frigge, T. and Hafke, B. and Witte, T. and Krenzer,
B. and Streubühr, C. and Samad Syed, A. and Mikšić Trontl, V. and Avigo, I. and
Zhou, P. and Ligges, M. and et al.}, year={2017}, pages={207–211} }'
chicago: 'Frigge, T., B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed,
V. Mikšić Trontl, et al. “Optically Excited Structural Transition in Atomic Wires
on Surfaces at the Quantum Limit.” Nature 544 (2017): 207–11. https://doi.org/10.1038/nature21432.'
ieee: 'T. Frigge et al., “Optically excited structural transition in atomic
wires on surfaces at the quantum limit,” Nature, vol. 544, pp. 207–211,
2017, doi: 10.1038/nature21432.'
mla: Frigge, T., et al. “Optically Excited Structural Transition in Atomic Wires
on Surfaces at the Quantum Limit.” Nature, vol. 544, 2017, pp. 207–11,
doi:10.1038/nature21432.
short: T. Frigge, B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V.
Mikšić Trontl, I. Avigo, P. Zhou, M. Ligges, D. von der Linde, U. Bovensiepen,
M. Horn-von Hoegen, S. Wippermann, A. Lücke, S. Sanna, U. Gerstmann, W.G. Schmidt,
Nature 544 (2017) 207–211.
date_created: 2019-09-20T12:01:03Z
date_updated: 2025-12-05T10:12:52Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '790'
- _id: '230'
- _id: '27'
doi: 10.1038/nature21432
funded_apc: '1'
intvolume: ' 544'
language:
- iso: eng
page: 207-211
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Nature
publication_identifier:
issn:
- 0028-0836
- 1476-4687
publication_status: published
status: public
title: Optically excited structural transition in atomic wires on surfaces at the
quantum limit
type: journal_article
user_id: '16199'
volume: 544
year: '2017'
...