Determination of Contained Functions in the Modified-Plane-Wave Method of Band Structure Calculation.

摘要

The Modified Plane Wave (MPW) method of calculating electronic band structures is a variational procedure in which the eigenfunctions are linear expansions of atomic-like functions (a.l.f.'s) and plane waves. In Part I it is shown how one uses l character tables in conjunction with the ordinary point group character tables to determine what types of a.l.f.'s are contained in a particular group representation. Examples are given using the Cu3Au and CsCl structures. In Part II a perturbation involving a change in lattice symmetry is introduced. Using an example in which the lattice changes from face-centered cubic (fcc) to simple tetragonal,the author shows how to obtain the contained functions for the new lattice. (Modified author abstract)