Self‐Consistent APW –k · p method. II. Application to NaCl
I. C. da Cunha Lima, A. Ferreira Da Silva, Nelson J. Parada · International Journal of Quantum Chemistry · 1981
Abstract The self‐consistent APW–k · p method is utilized to obtain the band structure of NaCl in the “muffin‐tin” approximation. Qe have investigated the convergence of many intermediate results, e.g., crystalline potential, matrix elements of the momentum operator, and energy eigenvalues at the Γ point. The summation in reciprocal space, included in the definition of the matrix D of the theory, is performed by direct sum and also by a special points technique. For the convergence criteria used, the results converged after five iterations.