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

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

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