Mechanical and Magnetic Properties of Rh and RhH: First-Principles Calculations

被引：6
|
作者：
Cui Xin [1 ]
Wang Jian-Tao [2 ]
Liang Xi-Xia [1 ]
Zhao Guo-Zhong [3 ]
机构：
[1] Inner Mongolia Univ, Sch Phys Sci & Technol, Hohhot 010021, Peoples R China
[2] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China
[3] Capital Normal Univ, Dept Phys, Beijing 100037, Peoples R China
来源：
CHINESE PHYSICS LETTERS | 2010年 / 27卷 / 02期
基金：
中国国家自然科学基金;
关键词：
GENERALIZED GRADIENT APPROXIMATION; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; TRANSITION-METALS; AB-INITIO; BASIS-SET; CLUSTERS; 4D; FERROMAGNETISM; SURFACES;
D O I：
10.1088/0256-307X/27/2/027101
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
Mechanical and magnetic properties of Rh in bcc, fcc structures and RhH in cubic structure are investigated by using first-principles calculations. Theoretical strengths of these structures are given for the first time. The results show that the NaCl-type cubic RhH has a lower bulk modulus and a theoretical strength larger than those of Rh in bcc and fcc structures. A strong magneto-volume effect of a transition from "low magnetic moment-low cell volume" to "high magnetic moment-large cell volume" is also found for both the bcc and fcc Rh structures as well as RhH.
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页数：4
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