Comparative studies of electronic structures of sodium metasilicate and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>α</mml:mi></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>β</mml:mi></mml:math>phases of sodium disilicate

The electronic structures of sodium metasilicate (${\mathrm{Na}}_{2}$Si${\mathrm{O}}_{3}$) and the $\ensuremath{\alpha}$ and $\ensuremath{\beta}$ phases of sodium disilicate (${\mathrm{Na}}_{2}$${\mathrm{Si}}_{2}$${\mathrm{O}}_{5}$) are calculated from first principles by the method of linear combination of atomic orbitals. Two different sets of calculations with exchange parameter $\ensuremath{\alpha}$ set equal to $\frac{2}{3}$ and 1.0 were performed. Results are presented in terms of total and partial density of states and the valence electron charge distribution. The calculated electronic structures are discussed in connection with the local structural environment of each type of atom in these crystals. Comparison with experimental x-ray photoelectron spectra on ${({\mathrm{Na}}_{2}\mathrm{O})}_{x}{(\mathrm{Si}{\mathrm{O}}_{2})}_{1\ensuremath{-}x}$ glasses suggests that local short-range order in crystalline and glassy alkali silicates is similar.

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