Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE = La–Lu)
By M. Topsakal, Renata M. Wentzcovitch. 2014
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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. 2014 Elsevier B.V. All rights reserved.
Subfields: Condensed Matter Physics, Inorganic Chemistry, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/52f35376859a77fe116d54d89309659b0e2e20e6
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In Materials Chemistry
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