Ab Initio Energy Band Methods
The beginning of this work was in 1964, when I was a graduate student. At that point, any detailed experimental data relating to the band structure of the alkali-halide crystals was lacking. The only generally accepted results for these materials was the identification of the shoulder in the optical absorption of these substances on the high energy side of the exciton absorption as being due to a band to band transition at r, the center of the Brillouin Zone. These transitions were identified using the usual BSW notation as being from the p-like valence band (Г15) to an s-like conduction band (Г1) . There appeared, at this time, an attempt by Phillips to identify virtually every spectra feature of these materials in terms of excitons at critical points and in terms of van Hove singularities . The attempts of Phillips were shortly shown to be in error [3 ,4 ,5].
KeywordsAlkali Halide Local Orbital Wannier Function Band Theory Virtual Orbital
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