SELF-CONSISTENT PSEUDOPOTENTIAL CALCULATION OF THE BAND-STRUCTURE AND THE CRYSTAL ENERGY OF AS

A pseudopotential of As crystal is determined self-consistently from the Topp-Hopfield type model potential of As atom by using the Xαapproximation based on the Kohn-Sham formalism. The resulting band structures in the neighborhood of the points T and L are similar to those given by Lin and Falicov. The lowest crystal energy is obtained at the observed structural parameter of the unusual A7 structure for a many special points sampling. The equilibrium lattice constant and the compressibility are calculated. Some discrepancies between the calculated and experimental values are discussed. © 1979, THE PHYSICAL SOCIETY OF JAPAN. All rights reserved.