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Ab initio studies on the structural and magnetic properties of RhH

✍ Scribed by Xin Cui; Jian-Tao Wang; Xi-Xia Liang; Guo-Zhong Zhao

Publisher: Elsevier Science
Year: 2009
Tongue: English
Weight: 921 KB
Volume: 149
Category: Article
ISSN: 0038-1098
DOI: 10.1016/j.ssc.2008.11.031

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✦ Synopsis

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 Å and magnetic moment of 0.45µ B , while the ZrH-type tetrahedral structure has a larger volume with lattice parameters a = 4.053 Å, c = 4.398 Å and magnetic moment of 1.71µ B . The corresponding density of state for both structures are also shown to understand the magnetic behavior.

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