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 language | English (US) |
|---|---|
| Pages (from-to) | 263-270 |
| Number of pages | 8 |
| Journal | Computational Materials Science |
| Volume | 95 |
| DOIs | |
| State | Published - 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