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

摘要

We provide accurate projected augmented wave (PAW) datasets for rare-earth(RE) elements with some suggested Hubbard U values allowing efficientplane-wave calculations. Solid state tests of generated datasets were performedon rare-earth nitrides. Through density of state (DOS) and equation of state(EoS) comparisons, generated datasets were shown to yield excellent resultscomparable to highly accurate all-electron full-potential linearized augmentedplane-wave plus local orbital (FLAPW+LO) calculations. Hubbard U values fortrivalent RE ions are determined according to hybrid functional calculations.We believe that these new and open-source PAW datasets will allow furtherstudies on rare-earth materials.