Band structure of solid HF

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Abstract
The molecular tight binding method is used to compute the band structure of the HF crystal in the linear chain approximation and in the three-dimensional case. The energy bands are classified according to the symmetry properties of the crystal with the hydrogens fixed in such positions as to give a nonpolar crystal. The results are correlated to the eigen- states of the isolated molecules and display a relevant dependence of the k vector. The 1 sigma and 2 sigma molecular states are little changed in the crystal while the 3 sigma and pi levels produce wide bands, still separated by a gap of about 2 eV. The top of the valence states is Gamma 1+ and the lowest state for the conduction band is Gamma 4- corresponding to a 4 sigma Hartree-Fock virtual state. The inter-chain interaction produces effects comparable to those due to the nearest molecules so that a one-dimensional model does not seem to be accurate in this case.

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