Pseudopotential Band Calculations along a High-Symmetry Axis. Part 2. Spin-OrbitInteraction and the (111) Direction

摘要

A rapidly convergent method for band structure calculations, based on acylindrical coordinates expansion, is generalized to include the spin-orbit interaction. This approach is advantageous particularly for materials highly anisotropic in one direction. The pertinent wave equations are tested for the PbSe low bands along the Tau-L line. The results compare well with PbSe known band structure except where the bands group together to form degenerate, or near degenerate, equal parity clusters.