Self-Consistent Pseudopotential Calculation of the Band Structure and the Crystal Energy of As

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概要

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• A pseudopotential of As crystal is determined self-consistently from the Topp-Hopfield type model potential of As atom by using the Xct approximation basedon the Kohn-Sham formalism. The resulting band structures in the neighborhoodof the points T and L are similar to those given by Lin and Falicov. The lowestcrystal energy is obtained at the observed structural parameter of the unusualA7 structure for a many special points sampling. The equilibrium lattice constantand the compressibility are calculated. Some discrepancies between the calculatedand experimental values are discussed.

• 社団法人日本物理学会の論文
• 1979-08-15

著者

• Shindo Koichi

  Department Of Physics Faculty Of Science Tohoku University

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