Systematic calculations of the band structures of the rare-gas crystals neon, argon, krypton, and xenon

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Abstract
Scalar relativistic self-consistent calculations of the band structure of Ne, Ar, Kr, and Xe have been performed with the augmented-plane-wave method using the Hedin-Lundqvist local-density (LD) expression for exchange and correlation. The trends with increasing atomic number in this inert-gas solid series are presented for the valence-band width, LD band gap, and for low-lying conduction-band eigenvalues. A simplified form of self-energy correction that accounts for dynamical exchange and correlation processes to the single-particle excitations is included. Comparisons are made with previous studies using different methods. The present approach is most reliable for valence-band properties and gives semiquantitative agreement with experimental values of the band-gap and conduction-band separations.