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

M. Topsakal, R. M. Wentzcovitch

Research output: Contribution to journalArticlepeer-review

71 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)263-270
Number of pages8
JournalComputational Materials Science
Volume95
DOIs
StatePublished - Aug 19 2014

Bibliographical note

Funding Information:
This work was supported primarily by NSF/DMR through the University of Minnesota MRSEC. RMW was also supported by NSF/EAR 1319361. We acknowledge fruitful discussions with Dr. Koichiro Umemoto, Prof. Natalie Holzwarth and Prof. David Vanderbilt. Computations were performed at the Minnesota Supercomputer Institute (MSI).

Keywords

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

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