Full-zone k•p method of band structure calculation for wurtzite semiconductors

The full-zone k.p method of band structure calculation is extended to crystals of wurtzite structure, point group C-6v. The form of the momentum matrix elements as allowed by symmetry is deduced and used to model the dispersion relations throughout the Brillouin zone for AlN, GaN, and InN. By means of a fitting procedure that refers to an empirical pseudopotential calculation of the eigenvalues at selected high-symmetry points, a truncated basis set of 23 states is derived that enables realistic representation of the first ten states, with the remainder serving to encompass all of the deleted remote-band interactions. The result is a relatively small-dimension effective Hamiltonian suitable for full-zone envelope-function applications. (C) 2004 American Institute of Physics.