Electronic structure of cubic ScF₃ from first-principles calculations

• Published in: Физика низких температур
• Date: 2016
• Main Authors: Bocharov, D., Žguns, P., Piskunov, S., Kuzmin, A., Purans, J.
• Format: Article
• Language: English
• Published: Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України 2016
• Subjects: Low-Temperature Radiation Effects in Wide Gap Materials
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/129171
• 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.

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...