Ab initio studies on the mechanic and magnetic properties of PdHx

doi:10.1088/1674-1056/20/2/026201

Abstract Based on ab initio total energy calculations, the structural, electronic, mechanic, and magnetic properties of PdH_x are investigated. It is found that bulk modulus of PdH_x 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 PdH_x systems. A strong magneto-volume effect is found in PdH_x 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.

Keywords: palladium hydride electronic structure magnetic moments

Received: 04 June 2010
Revised: 29 August 2010
Accepted manuscript online:

PACS:	62.20.de	(Elastic moduli)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	75.50.Cc	(Other ferromagnetic metals and alloys)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 10764003).

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Cui Xin(崔鑫), Liang Xi-Xia(梁希侠), Wang Jian-Tao(王建涛), and Zhao Guo-Zhong(赵国忠) Ab initio studies on the mechanic and magnetic properties of PdH_x 2011 Chin. Phys. B 20 026201

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