Energy Bands for Solid Argon

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Abstract
Energy bands have been calculated for solid argon using the augmented plane-wave method. The crystal potential used in this calculation has been approximated by a superposition of atomic potentials and involves the Slater free-electron exchange approximation. In order to estimate the error introduced by this approximation, a quantitative comparison has been made between the Hartree-Fock and free-electron exchange potentials for atomic argon. The results indicate that the free-electron exchange approximation is most accurate for the less tightly bound valence electrons, though errors of the order of 0.1 Ry remain. The present energy bands are found to be in qualitative agreement with the earlier results of Knox and Bassani, though there are important quantitative differences. The present calculation yields a band gap of 13.3 eV, which is in fair agreement with the experimentally observed value of 14.3 eV.