Accession Number : AD0738556

Title :   Mathematics of Electronic Band Structure Calculations for Lattices with More Than One Atom Per Primitive Cell. Part II. Application to the Cu3Au Structure.

Descriptive Note : Technical rept.,

Corporate Author : WATERVLIET ARSENAL N Y

Personal Author(s) : Gray,Donald M.

Report Date : NOV 1971

Pagination or Media Count : 52

Abstract : In the first report of the series the authors outlined a general procedure for the calculation of electronic band structures. In the present report it is shown how to apply this procedure to the Cu3Au structure. Unsymmetrized and symmetrized trial expansion functions are given and the appropriate integrals are constructed for both the Modified Plane Wave and the Modified Orthogonalized Plane Wave methods. A muffin-tin type potential is used. Diagonalization of the resultant matrices to obtain the final crystal energy levels is discussed. Brief comments are given concerning results of the application of the procedure to Cu3Au and LaSn3. (Author)

Descriptors :   (*BAND THEORY OF SOLIDS, SOLID STATE PHYSICS), (*INTERMETALLIC COMPOUNDS, BAND THEORY OF SOLIDS), GOLD ALLOYS, COPPER ALLOYS, TIN ALLOYS, CRYSTAL LATTICES, INTEGRALS, WAVE FUNCTIONS

Subject Categories : Solid State Physics

Distribution Statement : APPROVED FOR PUBLIC RELEASE