Electronic structure of cubic ScF$_3$ from first-principles calculations

TL;DR

This study uses first-principles DFT calculations to analyze the electronic structure of cubic ScF$_3$, comparing different computational methods and validating results against experimental data.

Contribution

It provides a comprehensive comparison of LCAO and PAW methods for electronic structure calculations of cubic ScF$_3$ using modified hybrid functionals.

Findings

Reproduces experimental lattice constant of cubic ScF$_3$

Predicts electronic structure consistent with experimental spectra

Validates the effectiveness of LCAO and PAW methods with hybrid functionals

Abstract

The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF$_3$) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory (DFT) we have comprehensively compared the electronic properties of ScF$_3$ 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 ScF$_3$ at low temperatures and predict its electronic structure in good agreement with known experimental valence-band photoelectron and F 1$s$ X-ray absorption spectra.