Accession Number : AD0773742

Title :   Wannier Functions in Crystals with Surfaces.

Descriptive Note : Technical rept.,

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

Personal Author(s) : Rehr,John J. ; Kohn,Walter

Report Date : JAN 1974

Pagination or Media Count : 29

Abstract : Generalized Wannier Functions (GWF) are defined for one-dimensional crystals with surfaces, using an approach similar to that developed by Kohn and Onffroy for crystals with impurities. The authors show how an appropriate set of exponentially localized, orthonormal GWF may be constructed for each band of the crystal; both the surface states and bulk states associated with a given band can be expressed as linear combinations of these GWF. The GWF have the same exponential decay into the crystal as the Wannier functions (WF) of the infinite lattice, even though the surface states themselves may have a longer range. In addition successive GWF, starting from the surface, reduce to the WF in an exponential manner. These localization properties give the GWF several advantages over the energy eigenstates as a set of basis functions; and, using variational methods, they may actually be easier to compute. (Author)

Descriptors :   *Band theory of solids, *Wave functions, Crystals, Surface properties

Subject Categories : Solid State Physics

Distribution Statement : APPROVED FOR PUBLIC RELEASE