LDA plus U study of Pu and PuO2 on ground state with spin-orbital coupling

被引：20

作者：

Wang, Hao ^{[1
]}

Konashi, Kenji ^{[1
]}

机构：

[1] Tohoku Univ, Inst Mat Res, Int Res Ctr Nucl Mat Sci, Oarai, Ibaraki 3111313, Japan

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2012年 / 533卷

关键词：

Spin orbital coupling; Magnetism; Bader charge; DENSITY-FUNCTIONAL-THEORY; ELECTRON; OXIDES;

D O I：

10.1016/j.jallcom.2012.03.117

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In order to describe the structural, electronic and thermodynamic properties of delta-Pu and PuO2, first-principle calculation is performed with spin-orbital coupling. By applying the DFT + U and occupation matrix method, we obtain a good result close to the experimental data. All possible initial occupation matrices are tried to find the ground state. The Jahn-Teller distortion and the spin-orbital effect are discussed. The intermediate coupling is proven by PDOS analysis. Covalency between Pu and O atoms is proven by quantum theory of atoms in molecules. By PDOS, occupation matrix and Bader charge analysis, the 5f configurations of delta-Pu and PuO2 are investigated. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：53 / 57

页数：5

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