Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE=La-Lu)
Abstract
We provide accurate projected augmented wave (PAW) datasets for rare-earth (RE) elements with some suggested Hubbard U values allowing efficient plane-wave calculations. Solid state tests of generated datasets were performed on rare-earth nitrides. Through density of state (DOS) and equation of state (EoS) comparisons, generated datasets were shown to yield excellent results comparable to highly accurate all-electron full-potential linearized augmented plane-wave plus local orbital (FLAPW+LO) calculations. Hubbard U values for trivalent RE ions are determined according to hybrid functional calculations. We believe that these new and open-source PAW datasets will allow further studies on rare-earth materials.
Cite
@article{arxiv.1408.0863,
title = {Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE=La-Lu)},
author = {M. Topsakal and R. M. Wentzcovitch},
journal= {arXiv preprint arXiv:1408.0863},
year = {2014}
}
Comments
accepted (http://dx.doi.org/10.1016/j.commatsci.2014.07.030)