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

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.

preprint2014arXivOpen access
M. TopsakalR. M. Wentzcovitch
cond-mat.mtrl-sci
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M. TopsakalR. M. Wentzcovitch

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