Electronic structure of the new manganese ternary hydride Mg3MnH7

被引：10

作者：

Orgaz, E ^{[1
]}

Gupta, M

机构：

[1] Univ Nacl Autonoma Mexico, Dept Fis & Quim Teorica, Mexico City 04510, DF, Mexico

[2] Univ Paris 11, Inst Sci Mat, UMR 8647, F-91405 Orsay, France

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2002年 / 330卷

关键词：

electronic structure; manganese ternary hydride;

D O I：

10.1016/S0925-8388(01)01601-2

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：

We have investigated the electronic structure of the new manganese hydride Mg3MnH7 by calculating ab initio the energy bands, density of states and the partial wave analysis of the density of states at each atomic site. We found that this hydride is an insulator with a large indirect energy gap of 2.56 eV. Partial wave analysis of the density of states shows that the electronic properties of this compound are strongly dominated by the bonding features of the MnH6 and Mg2H units. (C) 2002 Elsevier Science BY All rights reserved.

引用

页码：323 / 327

页数：5

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