Abstract
In this paper we describe the theory of nonlinear polarizability of wurtzite-type crystals using s p 3 hybridized wave function model. Negative sign of χ 333 (2) of BeO, ZnO and SiC follows naturally from the model with Slater-type wave function and Pauling's ionicity without any further empirical assumptions. It is pointed out that the overlap of the wave functions of anion and cation leads to a contribution to χ i j k (2) as large as other terms. The abnormal ratio χ 333 (2) /χ 311 (2) in distorted wurztite-type crystals (BeO, ZnO, SiC and CdS) is also discussed. Its main cause is the bond-ionicity anisotropy Δ f i = f i x - f i z in crystals. Δ f i is proportional to the spontaneous lattice distortion Δ( c / a ), where c and a are the lattice constants. Δ f i /Δ( c / a ) is found to be about 3.
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