Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE=La-Lu)

TL;DR

This paper presents highly accurate and open-source PAW datasets for rare-earth elements, validated through solid-state tests, enabling efficient and reliable plane-wave calculations for rare-earth materials.

Contribution

The authors provide new PAW datasets for rare-earth elements with optimized Hubbard U values, validated against FLAPW+LO calculations, facilitating improved computational studies.

Findings

Generated datasets yield results comparable to FLAPW+LO calculations.

Hubbard U values are optimized based on hybrid functional calculations.

Datasets are open-source and suitable for plane-wave calculations.

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.