A perturbative approach to the valence charge density in tetrahedrally bonded semiconductors

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Abstract
An equation for the charge density in terms of the dielectric matrix of the crystal is used to study the valence electron distribution in covalent and partially ionic semiconductors. Through a perturbation expansion of the dielectric matrix in terms of the ion pseudopotential, the authors write the valence charge density as a series of powers of the pseudopotential. The calculated charge densities are in good agreement with the available experimental data and with the electron distributions obtained using wavefunctions from accurate band structure calculations. In particular they account for the shift towards the more electro- negative ion of the covalent charge pile-up in partially ionic compounds, indicating that perturbation theory can provide a good description of the electron distribution even in materials with an appreciable ionic character.

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