Ab initio studies on the mechanic and magnetic properties of PdHx |
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| Authors: | Cui Xin Liang Xi-Xi Wang Jian-Tao and Zhao Guo-Zhong |
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| Institution: | School of Physical Science and Technology, Inner Mongolia University, Hohhot 010021, China;School of Physical Science and Technology, Inner Mongolia University, Hohhot 010021, China;Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;Department of Physics, Capital Normal University, Beijing 100037, China |
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| Abstract: | 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. |
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| Keywords: | palladium hydride electronic structure magnetic moments |
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