Ab initio studies on the structural and magnetic properties of RhH

Cui X; Wang JT; Liang XXZhao GZ

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Ab initio studies on the structural and magnetic properties of RhH

机译：Ab initio studies on the structural and magnetic properties of RhH

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摘要

Based on ab initio total energy calculations, the structural, electronic and magnetic properties of RhH alloy with both Cubic and tetrahedral structures are investigated as a function of the Volume. It is shown that NaCl-type cubic structure is more stable than the tetrahedral one energetically as obtained from the experimental findings. The cubic one has a small Volume with lattice parameter a = 4.053 angstrom and magnetic moment of 0.45(mu B), while the ZrH-type tetrahedral structure has a larger volume with lattice parameters a = 4.053 angstrom, c = 4.398 angstrom and magnetic inoment of 1.71 mu(B). The corresponding density of state for both structures are also shown to understand the magnetic behavior.

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来源
《Solid State Communications》 |2009年第8期|322-324|共3页
作者
Cui X; Wang JT; Liang XXZhao GZ;
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作者单位

Inner Mongolia Univ, Sch Phys Sci & Technol, Hohhot 010021, Peoples R China.;

Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China.;

Capital Normal Univ, Dept Phys, Beijing 100037, Peoples R China.;

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原文格式 PDF
正文语种英语
中图分类固体物理学;
关键词
Rhodium hydride; Electronic structure; Magnetic moments;

Ab initio studies on the structural and magnetic properties of RhH

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