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Electronic band structure of lithium, sodium and potassium fluorides

1975; Springer Science+Business Media; Volume: 28; Issue: 2 Linguagem: Inglês

10.1007/bf02726673

2037-4895

C. Jouanin, J. P. Albert, Claude Gout,

Inorganic Fluorides and Related Compounds

A mixed tight-binding, pseudopotential method is proposed to calculate the energy band structure of large-gap crystals and is tested here on LiF, NaF and KF. Three-centre terms are included in the determination of the valence bands by the tight-binding method and for the conduction bands we use a pseudopotential model proposed by Bassani and Giuliano, modified for the positive ions. By taking into account the polarization corrections, transitions calculated from the energy band structures are compared with experimental data and the agreement is generally good.