Ab initio study of the hydrogenation effects on the electronic, chemical, and magnetic structures of CeIrSb

被引：5
|
作者：
Matar, S. F. [1 ]
Gaudin, E. [1 ]
Chevalier, B. [1 ]
Poettgen, R. [2 ]
机构：
[1] Univ Bordeaux, CNRS, ICMCB, F-33600 Pessac, France
[2] Univ Munster, Inst Anorgan & Analyt Chem, D-48149 Munster, Germany
来源：
SOLID STATE SCIENCES | 2011年 / 13卷 / 05期
关键词：
Hydrogen; Intermetallics; Chemical effect; Magnetic materials; Electronic structures DFT; AUGMENTED-WAVE METHOD; HYDRIDE; COMPOUND; BEHAVIOR; SYSTEMS; ENERGY; CERHSB;
D O I：
10.1016/j.solidstatesciences.2011.02.011
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Hydrogenation of CeIrSb, leading to CeIrSbH, induces changes of the electronic structure that we address within the density functional theory. The ab initio positioning of hydrogen within the structure in slightly distorted Ce3Ir tetrahedra, allows to reproduce the experimental findings of a Ce valence change from intermediate to trivalent in CeIrSbH with an antiferromagnetic ground state. (C) 2011 Elsevier Masson SAS. All rights reserved.
引用
收藏
页码：948 / 952
页数：5
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