Wannier Functions in a Simple Non-Periodic System.
CALIFORNIA UNIV SAN DIEGO LA JOLLA DEPT OF PHYSICS
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The paper defines and analyzes in detail the Wannier functions al 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 al 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 al without calculation of the eigenfunctions so can the total electron density, nr, 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
- Solid State Physics