Electronic structure of cubic ScF₃ from first-principles calculations

dc.contributor.author	Bocharov, D.
dc.contributor.author	Žguns, P.
dc.contributor.author	Piskunov, S.
dc.contributor.author	Kuzmin, A.
dc.contributor.author	Purans, J.
dc.date.accessioned	2018-01-16T17:44:58Z
dc.date.available	2018-01-16T17:44:58Z
dc.date.issued	2016
dc.identifier.citation	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.	uk_UA
dc.identifier.issn	0132-6414
dc.identifier.other	PACS: 71.20.Ps, 71.15.Ap
dc.identifier.uri	http://dspace.nbuv.gov.ua/handle/123456789/129171
dc.description.abstract	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.	uk_UA
dc.description.sponsorship	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.	uk_UA
dc.language.iso	en	uk_UA
dc.publisher	Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України	uk_UA
dc.relation.ispartof	Физика низких температур
dc.subject	Low-Temperature Radiation Effects in Wide Gap Materials	uk_UA
dc.title	Electronic structure of cubic ScF₃ from first-principles calculations	uk_UA
dc.type	Article	uk_UA
dc.status	published earlier	uk_UA