Green's-Function Method in the Energy-Band Problem

Abstract

The formulation of the Green's-function method, recently suggested by Ziman, for solving the energy-band problem in a so-called "muffin-tin" potential (zero outside spheres representing the various atoms, and spherically symmetrical within each sphere) is transformed to a form very much like that of the Augmented-plane-wave (APW) method, but cannot be transformed exactly into the APW formulation. The wave function set up by the Green's-function method is a superposition of plane waves satisfying the wave equation inside as well as outside the spheres representing the atoms, having a discontinuity of slope at the surfaces of the atomic spheres, enough to produce the correct solution of the Schrödinger problem outside the spheres. To get correct wave functions inside the atoms, one would have to construct augmented plane waves from these plane waves.