Low Temperature Physics: 42, 556 (2016); https://doi.org/10.1063/1.4959013
Физика Низких Температур: Том 42, Выпуск 7 (Июль 2016), c. 710-715    ( к оглавлению , назад )

Electronic structure of cubic ScF3 from first-principles calculations

D. Bocharov1, P. Žguns1,2, S. Piskunov1, A. Kuzmin1, and J. Purans1

1Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia
E-mail: bocharov@latnet.lv

2Department of Physics and Astronomy, Uppsala University, Uppsala 75121, Sweden

Received February 22, 2016


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 1s x-ray absorption spectra.

PACS: 71.20.Ps Other inorganic compounds;
PACS: 71.15.Ap Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.).

Key words: scandium fluorite, first-principles calculations, density functional theory, electronic structure, negative thermal expansion.

Published online: May 25, 2016