Calculations by the three-dimensional extended Hückel method are presented for β-cristobalite. The valence energy bands in the directions Γ→ X and Γ→ L are found to be narrow and to be separated into two groups. An extended series of calculations yielding the total density of states correlates satisfactorily with the L2,3 X-ray fluorescence spectrum of silica.
A. Breeze and P. G. Perkins, J. Chem. Soc., Faraday Trans. 2, 1973, 69, 1237 DOI: 10.1039/F29736901237
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