| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Mechanical and Magnetic Properties of Rh and RhH: First-Principles Calculations |
| CUI Xin1, WANG Jian-Tao2, LIANG Xi-Xia1, ZHAO Guo-Zhong3 |
| 1School of Physical Science and Technology, Inner Mongolia University, Hohhot 0100212Institute of Physics, Chinese Academy of Sciences, Beijing 1001903Department of Physics, Capital Normal University, Beijing 100037 |
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| Cite this article: |
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CUI Xin, WANG Jian-Tao, LIANG Xi-Xia et al 2010 Chin. Phys. Lett. 27 027101 |
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Abstract 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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| Keywords:
71.15.Mb
75.50.Cc
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Received: 03 September 2009
Published: 08 February 2010
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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75.50.Cc
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(Other ferromagnetic metals and alloys)
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