Determination of Contained Functions in the Modified-Plane-Wave Method of Band Structure Calculation
WATERVLIET ARSENAL NY
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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.
- Solid State Physics