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Electronic structure of cubic ScF3 from first-principles calculations (2016)

D. Bocharov, P. Žguns, S. Piskunov, A. Kuzmin and J. Purans

American Institute of Physics (AIP)

In: Low Temperature Physics

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Publication Date: 2016-07-30

Description: The ground state properties of cubic scandium trifluoride (ScF 3 ) perovskite were studied using first-principles calculations. The electronic structure of ScF 3 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 ScF 3 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.

Print ISSN: 1063-777X

Electronic ISSN: 1090-6517

Topics: Physics

Published by American Institute of Physics (AIP)

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