Lattice defects and magnetic ordering in plutonium oxides: A hybrid density-functional-theory study of strongly correlated materials

被引：108

作者：

Prodan, ID ^{[1
]}

Scuseria, GE

Sordo, JA

Kudin, KN

Martin, RL

机构：

[1] Rice Univ, Dept Chem, Houston, TX 77251 USA

[2] Univ Oviedo, Dept Quim Fis & Analit, Oviedo 33007, Spain

[3] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

[4] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 123卷 / 01期

关键词：

D O I：

10.1063/1.1953427

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：

Experimental studies of actinide oxides are challenging, and conventional electronic structure calculations fail to qualitatively reproduce the scarce data. We employ a new generation of hybrid density functionals to model a defective plutonium dioxide lattice. The procedure is first tested against stoichiometric bulk PuO2 and Pu2O3, for which predictions agree well with experiment where known. The interstitial oxygen in PuO2.25 is found to be singly charged, consistent with experimental observations and contrary to the O2- previously proposed theoretically. (c) 2005 American Institute of Physics.

引用

页数：5

共 40 条

[1] Toward reliable density functional methods without adjustable parameters: The PBE0 model [J].