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

被引：177

作者：

Topsakal, M. ^{[1
]}

Wentzcovitch, R. M. ^{[1
]}

机构：

[1] Univ Minnesota, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2014年 / 95卷

基金：

美国国家科学基金会;

关键词：

Density functional theory; Pseudopotentials; Rare-earth elements; Strongly correlated electron systems; ELECTRONIC-STRUCTURE CALCULATIONS; PSEUDOPOTENTIALS; OXIDE; CODE;

D O I：

10.1016/j.commatsci.2014.07.030

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：263 / 270

页数：8

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