PLANAR-BASIS PSEUDOPOTENTIAL METHOD AND PLANAR WANNIER FUNCTIONS FOR SURFACES AND HETEROSTRUCTURES

Planar basis functions are used in self-consistent and empirical pseud opotential calculations for surfaces and heterostructures. The basis f unctions are products of two-dimensional plane waves (in the x-y plane ) and Gaussian functions in the third (z) direction. With proper linea r combinations of these basis functions, generalized planar Wannier fu nctions are constructed, and the application of them for solving large -size GaAs/AlAs superlattices is demonstrated. It is shown that the re sults obtained from using the Wannier functions are essentially identi cal to those obtained with the fully convergent plane-wave basis.