Electronic structure of cubic ScF₃ from first-principles calculations
Vernadsky National Library of Ukraine
Переглянути архів Інформація| Поле | Співвідношення | |
| Title |
Electronic structure of cubic ScF₃ from first-principles calculations
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| Creator |
Bocharov, D.
Žguns, P. Piskunov, S. Kuzmin, A. Purans, J. |
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| Subject |
Low-Temperature Radiation Effects in Wide Gap Materials
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| 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.
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| Date |
2018-01-16T17:44:58Z
2018-01-16T17:44:58Z 2016 |
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| Type |
Article
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| Identifier |
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 |
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| Language |
en
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| Relation |
Физика низких температур
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| Publisher |
Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України
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