Ab initio studies on the mechanic and magnetic properties of PdHx

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	Ab initio studies on the mechanic and magnetic properties of PdHx
	Cui, X ; Liang, XX ; Wang, JT ; Zhao, GZ
刊名	CHINESE PHYSICS B
	2011
卷号	20 期号:2
关键词	GENERALIZED GRADIENT APPROXIMATION TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD BASIS-SET HYDROGEN HYDRIDE METALS ANTIFERROMAGNETISM PALLADIUM SYSTEMS
ISSN号	1674-1056
通讯作者	Cui, X: Inner Mongolia Univ, Sch Phys Sci & Technol, Hohhot 010021, Peoples R China.
中文摘要	Based on ab initio total energy calculations, the structural, electronic, mechanic, and magnetic properties of PdHx are investigated. It is found that bulk modulus of PdHx is larger than the metal Pd with the hydrogen storage except Pd4H2. The calculated results for the magnetic moments show that the hydrogen addition weakens the magnetic properties of the PdHx systems. A strong magneto-volume effect is found in PdHx structures as well as Pd. The transition from paramagnetism to ferromagnetism is discussed. The corresponding densities of states for both structures are also shown to understand the magnetic behaviour.
收录类别	SCI
资助信息	National Natural Science Foundation of China [10764003]
语种	英语
公开日期	2013-09-17
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/33388]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Cui, X,Liang, XX,Wang, JT,et al. Ab initio studies on the mechanic and magnetic properties of PdHx[J]. CHINESE PHYSICS B,2011,20(2).
APA	Cui, X,Liang, XX,Wang, JT,&Zhao, GZ.(2011).Ab initio studies on the mechanic and magnetic properties of PdHx.CHINESE PHYSICS B,20(2).
MLA	Cui, X,et al."Ab initio studies on the mechanic and magnetic properties of PdHx".CHINESE PHYSICS B 20.2(2011).