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First-principles calculation of structure, electronic and elastic properties of MAlH4(M=Na, K)

Hou Yu-Qing Zhang Xiao-Dong Jiang Zhen-Yi

First-principles calculation of structure, electronic and elastic properties of MAlH4(M=Na, K)

Hou Yu-Qing, Zhang Xiao-Dong, Jiang Zhen-Yi
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  • Received Date:  22 October 2009
  • Accepted Date:  04 December 2009
  • Published Online:  15 August 2010

First-principles calculation of structure, electronic and elastic properties of MAlH4(M=Na, K)

  • 1. (1)Department of Electronic, Northwest University, Xi'an 710069,China; (2)Department of Electronic, Northwest University, Xi'an 710069,China; Institute of Modern Physics, Northwest University, Xi'an 710069,China; (3)Institute of Modern Physics, Northwest University, Xi'an 710069,China

Abstract: We have calculated the structure, electronic and elastic properties of MAlH4(M=Na,K) based on density functional theory. We found both NaAlH4 and KAlH4 are insulators and are characterized by Al—H covalent bond and M—AlH4 ionic bond. The elastic constants are small compared with those of other compounds (e.g MgH2) and decrease in the MAlH4(M=Li,Na,K,Rb,Cs) series. We explain this phenomenon according to the volume change of MAlH4(M=Li,Na,K,Rb,Cs) .

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