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    Energy-band structure of calcium-oxide crystals by the method of tight binding

    Uma Seth and Roy Chaney

    • Department of Physics, University of Texas at Dallas, Richardson, Texas 75080

    Phys. Rev. B 12, 5923 – Published 15 December, 1975

    DOI: https://doi.org/10.1103/PhysRevB.12.5923

    Abstract

    The method of tight binding has been applied to determine the energy-band structure of the calcium-oxide crystal. The initial potential was constructed using the overlapping-atomic-potential model in terms of the charge densities of the neutral calcium and oxygen atoms. A reduced basis set was constructed using Bloch sums of contracted Gaussians. This basis set yielded accuracy equal to that obtained using Bloch sums of single Gaussians and resulted in a reduced size of the secular equation. The calculation was iterated to selfconsistency and the resulting band structure compared with experiment. The self-consistent band structure gives an energy for the Γ-point valence-band-to-conduction-band transition of 5.93 eV which compares with the experimental value of 7.03 eV. Comparison with experiment indicates that the strong influence of the unfilled calcium 3d electronic states upon the conduction band must be accounted for in interpreting some of the experimental data.

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