Determination of the charge distribution in nonmetallic crystals. I. Theory and application to tetrahedrally coordinated solids

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Abstract
A SCF method using localized molecular orbitals which are built up on hybrid atomic orbitals is proposed to obtain the charges in infinite crystals. Hybrid orbitals are built up on a minimal STO basis set. The formalism has been adapted in order to take into account the periodicity of the system and its infinite size by introducing the Madelung constant. The total energy is given by an infinite sum of terms each corresponding to the energy of a bond in the crystal field. Minimizing this bond energy with respect to eigenvectors it is straightforward to obtain the electronic charges, whence the polarity, i.e., the ionicity, of bonds. In this first paper, we study and discuss the polarity of bonds in zincblende and wurtzite‐type compounds built up on first and second row elements. Our values are coherent between themselves and in agreement with other authors' results. The connection with electronegativity and polarizability is discussed.

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