Total energies in the pseudopotential theory

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Abstract
A new approximation is proposed for total-energy calculations in semiconductors. The various contributions to the total energy are separately analyzed on the basis of a simple model of the interatomic interactions. The model allows a direct connection to be found between the valence-band eigenvalues and the lattice energy of a solid. The theory correctly describes total energies and zone-center optical-phonon frequencies for a number of elemental and binary tetrahedral semiconductors. Elastic properties such as the bulk modulus can also be computed and are shown to give a good agreement with experiment in the case of Si.