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

POSTER

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.

Authors

  • Mehmet Topsakal

    Univ of Minn - Minneapolis

  • Renata Wentzcovitch

    University of Minnesota Twin cities, Department of Chemical Engineering and Materials Science, and Minnesota Supercomputing Institute,, U of MN -Twin cities, MN, USA, University of Minnesota, Department of Chemical Engineering and Materials Science, U of Minnesota, Twin Cities, Univ of Minn - Minneapolis