First-Principles Pseudopotentials and Perturbation Calculations of the Stable Crystal Structures of the hcp Divalent Metals

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概要

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• First-principles pseudopotentials of the hcp divalent metals are constructed follow-ing the method proposed by Hasegawa and Watabe (J. Phys. C (Solid St. Phys.) 16(1983) L29). These pseudopotentials have several practical advantages: They areenergy-independent and expressed in terms of simple analytic functions. Thesepseudopotentials are used in the second-order perturbation calculations for primarilypredicting stable crystal structures. The predicted axial ratios c/ a of the hcp structureare 1.793 and 1.725 for Zn and Cd respectively at the densities observed at 0 K, beingin reasonable agreement with experiment especially for Zn. The results of calculationsfor Mg, which has essentially an ideal c/ a ratio, are also presented for comparisons.

• 社団法人日本物理学会の論文
• 1988-04-15

著者

• WATABE Mitsuo

  Faculty of Integrated Arts and Sciences, Hiroshima University

• Watabe Mitsuo

  Faculty Of Integrated Arts And Sciences Hiroshima University

• HASEGAWA Masayuki

  Faculty of Integrated Arts and Sciences,Hiroshima University

• MORIYAMA Masatoshi

  Faculty of Integrated Arts and Sciences,Hiroshima University

• Moriyama Masatoshi

  Faculty Of Integrated Arts And Sciences Hiroshima University:lsi Division Nec Corporation

• Hasegawa Masayuki

  Faculty Of Integrated Arts And Sciences Hiroshima University

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