Accession Number:

AD0785515

Title:

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

Descriptive Note:

Technical rept.

Corporate Author:

WATERVLIET ARSENAL NY

Personal Author(s):

Report Date:

1974-07-01

Pagination or Media Count:

105.0

Abstract:

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.

Subject Categories:

  • Solid State Physics

Distribution Statement:

APPROVED FOR PUBLIC RELEASE