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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| Published in: | Физика низких температур |
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| Date: | 2016 |
| Main Authors: | , , , , |
| Format: | Article |
| Language: | English |
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Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України
2016
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| Online Access: | https://nasplib.isofts.kiev.ua/handle/123456789/129171 |
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| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | 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. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1862581347530309632 |
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| author | Bocharov, D. Žguns, P. Piskunov, S. Kuzmin, A. Purans, J. |
| author_facet | Bocharov, D. Žguns, P. Piskunov, S. Kuzmin, A. Purans, J. |
| 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. |
| collection | DSpace DC |
| container_title | 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.
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| first_indexed | 2025-11-26T21:28:43Z |
| format | Article |
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| id | nasplib_isofts_kiev_ua-123456789-129171 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 0132-6414 |
| language | English |
| last_indexed | 2025-11-26T21:28:43Z |
| publishDate | 2016 |
| publisher | Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України |
| record_format | dspace |
| spelling | Bocharov, D. Žguns, P. Piskunov, S. Kuzmin, A. Purans, J. 2018-01-16T17:44:58Z 2018-01-16T17:44:58Z 2016 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 https://nasplib.isofts.kiev.ua/handle/123456789/129171 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. Authors are greatly indebted to R.A. Evarestov, D. Gryaznov,
 V. Kashcheyevs, M. Krack, V. Pankratov, A.I. Popov,
 L. Shirmane, and Yu.F. Zhukovskii for many stimulating
 discussions. Financial support provided by Scientific Research
 Project for Students and Young Researchers
 Nr. SJZ2015/6 realized at the Institute of Solid State Physics,
 University of Latvia is greatly acknowledged. en Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України Физика низких температур Low-Temperature Radiation Effects in Wide Gap Materials Electronic structure of cubic ScF₃ from first-principles calculations Article published earlier |
| spellingShingle | 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 |
| title | 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_short | Electronic structure of cubic ScF₃ from first-principles calculations |
| title_sort | electronic structure of cubic scf₃ from first-principles calculations |
| topic | Low-Temperature Radiation Effects in Wide Gap Materials |
| topic_facet | Low-Temperature Radiation Effects in Wide Gap Materials |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/129171 |
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