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Electronic structure of cubic ScF₃ from first-principles calculations
Репозиторій DSpace/Manakin
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Electronic structure of cubic ScF₃ from first-principles calculations
Тема:
Low-Temperature Radiation Effects in Wide Gap Materials
Інший ID:
PACS: 71.20.Ps, 71.15.Ap
Посилання:
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.
Підтримка:
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.
Дата:
2016
Переглядів:
788
Завантажень:
353
Анотація:
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.
