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

作者：Topsakal M^*; Wentzcovitch R M

来源：Computational Materials Science, 2014, 95: 263-270.

DOI：10.1016/j.commatsci.2014.07.030

• Density functional theory
• Pseudopotentials
• Rare-earth elements
• Strongly correlated electron systems

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.

• 出版日期2014-12