Electronic structure of cubic ScF₃ from first-principles calculations

2012/11/24 by P. Zhgun, Dmitry Bocharov, D. Bocharov +11
Chemistry · Materials Science · Physics and Astronomy · #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Inorganic Chemistry and Materials #Inorganic Fluorides and Related Compounds #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.1211.5697

arxiv created 2012/11/24 · openalex publication_date 2012/11/24 · arxiv updated 2012/11/27 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF₃) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory (DFT) we have comprehensively compared the electronic properties of ScF₃ obtained by means of the linear combination of atomic orbitals (LCAO) and projector augmented-waves (PAW) methods. Both methods allowed us to reproduce the lattice constant experimentally observed in cubic ScF₃ at low temperatures and predict its electronic structure in good agreement with known experimental valence-band photoelectron and F 1s X-ray absorption spectra.

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