Planar-basis pseudopotential method and planar Wannier functions for surfaces and heterostructures Original Research Article

Planar basis functions are used in self-consistent and empirical pseudopotential calculations for surfaces and heterostructures. The basis functions are products of two-dimensional plane waves (in the x−y plane) and Gaussian functions in the third (z) direction. With proper linear combinations of these basis functions, generalized planar Wannier functions are constructed, and the application of them for solving large-size GaAs/AlAs superlattices is demonstrated. It is shown that the results obtained from using the Wannier functions are essentially identical to those obtained with the fully convergent plane-wave basis.