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Calculation of the Band Gap Energy of Ionic Crystals

A. Aguado·A. Ayuela·J. M. Lopez·J. A. Alonso. J. F. Rivas-Silva·M. Berrondo
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Abstract

The band gap of alkali halides, alkaline-earth oxides, Al2O3 and SiO2 crystals has been calculated using the Perturbed-Ion model supplemented with some assumptions for the treatment of excited states. The gap is calculated in several ways: as a difference between one-electron energy eigenvalues and as a difference between the total energies of appropriate electronic states of the crystal, both at the HF level and with inclusion of Coulomb correlation effects. The results compare well with experimental band gap energies and with other theoretical calculations, suggesting that the picture of bonding and excitation given by the model can be useful in ionic materials.

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A. Aguado, A. Ayuela, J. M. Lopez, J. A. Alonso. J. F. Rivas-Silva, M. Berrondo. 1998-09-11. Calculation of the Band Gap Energy of Ionic Crystals. https://arxiv.org/abs/cond-mat/9809176

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