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Electronic structure of cubic ScF₃ from first-principles calculations
The ground state properties of cubic scandium trifluoride (ScF₃) perovskite were studied using first-principles calculations. The electronic structure of ScF₃ was determined by linear combination of atomic orbital (LCAO) and plane wave projector augmented-wave (PAW) methods using modified hybrid exc...
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Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України
2016
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| Online Access: | http://dspace.nbuv.gov.ua/handle/123456789/129171 |
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irk-123456789-1291712018-01-17T03:04:21Z Electronic structure of cubic ScF₃ from first-principles calculations Bocharov, D. Žguns, P. Piskunov, S. Kuzmin, A. Purans, J. Low-Temperature Radiation Effects in Wide Gap Materials The ground state properties of cubic scandium trifluoride (ScF₃) perovskite were studied using first-principles calculations. The electronic structure of ScF₃ was determined by linear combination of atomic orbital (LCAO) and plane wave projector augmented-wave (PAW) methods using modified hybrid exchange-correlation functionals within the density functional theory (DFT). The comprehensive comparison of the results obtained by two methods is presented. Both methods allowed us to reproduce the lattice constant found experimentally in ScF₃ at low temperatures and to predict its electronic structure in good agreement with known experimental valence-band photoelectron and F 1 s x-ray absorption spectra. 2016 Article Electronic structure of cubic ScF₃ from first-principles calculations / D. Bocharov, P. Žguns, S. Piskunov, A. Kuzmin, J. Purans // Физика низких температур. — 2003. — Т. 42, № 7. — С. 710-715. — Бібліогр.: 38 назв. — англ. 0132-6414 PACS: 71.20.Ps, 71.15.Ap http://dspace.nbuv.gov.ua/handle/123456789/129171 en Физика низких температур Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine |
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English |
| topic |
Low-Temperature Radiation Effects in Wide Gap Materials Low-Temperature Radiation Effects in Wide Gap Materials |
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Low-Temperature Radiation Effects in Wide Gap Materials Low-Temperature Radiation Effects in Wide Gap Materials Bocharov, D. Žguns, P. Piskunov, S. Kuzmin, A. Purans, J. Electronic structure of cubic ScF₃ from first-principles calculations Физика низких температур |
| description |
The ground state properties of cubic scandium trifluoride (ScF₃) perovskite were studied using first-principles calculations. The electronic structure of ScF₃ was determined by linear combination of atomic orbital (LCAO) and plane wave projector augmented-wave (PAW) methods using modified hybrid exchange-correlation functionals within the density functional theory (DFT). The comprehensive comparison of the results obtained by two methods is presented. Both methods allowed us to reproduce the lattice constant found experimentally in ScF₃ at low temperatures and to predict its electronic structure in good agreement with known experimental valence-band photoelectron and F 1 s x-ray absorption spectra. |
| format |
Article |
| author |
Bocharov, D. Žguns, P. Piskunov, S. Kuzmin, A. Purans, J. |
| author_facet |
Bocharov, D. Žguns, P. Piskunov, S. Kuzmin, A. Purans, J. |
| author_sort |
Bocharov, D. |
| title |
Electronic structure of cubic ScF₃ from first-principles calculations |
| title_short |
Electronic structure of cubic ScF₃ from first-principles calculations |
| title_full |
Electronic structure of cubic ScF₃ from first-principles calculations |
| title_fullStr |
Electronic structure of cubic ScF₃ from first-principles calculations |
| title_full_unstemmed |
Electronic structure of cubic ScF₃ from first-principles calculations |
| title_sort |
electronic structure of cubic scf₃ from first-principles calculations |
| publisher |
Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України |
| publishDate |
2016 |
| topic_facet |
Low-Temperature Radiation Effects in Wide Gap Materials |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/129171 |
| citation_txt |
Electronic structure of cubic ScF₃ from first-principles calculations / D. Bocharov, P. Žguns, S. Piskunov, A. Kuzmin, J. Purans // Физика низких температур. — 2003. — Т. 42, № 7. — С. 710-715. — Бібліогр.: 38 назв. — англ. |
| series |
Физика низких температур |
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2023-10-18T20:57:06Z |
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2023-10-18T20:57:06Z |
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