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The Phillips‐van Vechten (PV) dielectric theory extended to multibond compounds is used to calculate the homopolar and heteropolar energy gaps, the susceptibilities, and the ionicities of bonds in the quartz homeotypic crystals MPO4(M = Al, Ga, and Fe) and MAsO4(M = Al and Ga). Based on these results, a bond charge calculation of nonlinear optical susceptibilities is performed. Trends within the MXO4crystal class including SiO2and GeO2are discussed.
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Engel et al. (1991) studied this question.
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