Generalized Slater-Koster method for fitting band structures
نویسنده
چکیده
A tight-binding procedure is presented for fitting electronic band structures of crystals. It is based on a fully automated method of determining all possible independent matrix elements for arbitrary crystal structures. A fit, using this method, for the band structure of hexagonal close-packed Tc is more than an order of magnitude better than previous fits. A practical procedure for optimizing fits is described. (A shortened version of this paper has been published in Physical Review B.) 71.20.Ad,71.25.Cx Typeset using REVTEX
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