Abstract

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.

Full Text
Paper version not known

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call