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.
@article{arxiv.1211.5697,
title = {Electronic structure of cubic ScF$_3$ from first-principles calculations},
author = {P. Zhgun and D. Bocharov and S. Piskunov and A. Kuzmin and J. Purans},
journal= {arXiv preprint arXiv:1211.5697},
year = {2012}
}