Studies on Localized Orbitals

Abstract

Wannier functions for free electrons in one dimension are discussed in some detail. The effects of the choice of lattice points and unit cell size are discussed, and details of the symmetry properties of the one-dimensional nearly-free-electron wave functions are given. The general relation between symmetry in the local site and three-dimensional space group symmetry is given. The possibilities for localized orbital treatments of metals and perturbed lattices are considered, and the electronic structure of CdSb is examined in terms of localized orbitals. The term site orbital is proposed to include the special cases of Wannier functions and Lennard-Jones equivalent orbitals.