Accession Number : AD0757752

Title :   Wannier Functions in a Simple Non-Periodic System.

Descriptive Note : Technical rept.,

Corporate Author : CALIFORNIA UNIV SAN DIEGO LA JOLLA DEPT OF PHYSICS

Personal Author(s) : Kohn,Walter ; Onffroy,Joan R.

Report Date : MAR 1973

Pagination or Media Count : 52

Abstract : The paper defines and analyzes in detail the Wannier functions a(l) of a one-dimensional periodic lattice with a point defect. It is shown that these functions have exactly the same exponential localization as the Wannier functions of the perfect lattice and that they approach the latter exponentially as the site l recedes from the defect site. Variational methods for the calculation of the a(l) by the solution of a one-band Slater-Koster type equation, which, however, is exact in the present theory. Moments of the density of states can be obtained directly from the a(l) without calculation of the eigenfunctions; so can the total electron density, n(r), corresponding to a full 'band'. It is suggested that for a non-periodic system the Wannier functions may be easier to compute directly than the eigenfunctions. (Author)

Descriptors :   (*BAND THEORY OF SOLIDS, WAVE FUNCTIONS), DEFECTS(MATERIALS), IMPURITIES, ELECTRON DENSITY, CRYSTAL LATTICES

Subject Categories : Solid State Physics

Distribution Statement : APPROVED FOR PUBLIC RELEASE