Cohesive Properties of Alkali Halides and Simple Oxides in the Local-Density Formalism
1983 年 52 巻 10 号 p. 3506-3513
詳細
1983 年 52 巻 10 号 p. 3506-3513
The standard self-consistent KKR band calculations are carried out to five alkali halides LiF, NaF, LiCl, NaCl and KCl, three oxides MgO, CaO and BeO and a sulfide CaS within the limit of the local density approximation. The equilibrium lattice constant, the total energy, the bulk modulus and the pressure-volume relation are evaluated by the knowledge of the one-electron energy and the wave functions at several lattice parameters.
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