Density of band states in the CsLiB6O10 crystals

Self-consistent calculations of the band energy structure of CsLiB6O10 crys tals have been done for the first time using Bachelet-Hamann-Schluter (BHS) norm-conserving pseudopotential method with a using of plane wave basis se t. Comparison with experimental data of X-ray photoelectron spectroscopy (X PS) has been performed. We have revealed that the calculated data give resu lts in good agreement with those obtained experimentally. Comparison with s emi-empirical Cohen-Heine (CH) pseudopotential method and with the BHS with out the self-consistency is done and necessity of inclusion electron screen ing effects is demonstrated. We have revealed that the use of the nonlocal norm-conserving BHS pseudopotential approach seems to be useful for descrip tion of the valence density of band states in the complex berate crystals. (C) 2001 Elsevier Science B.V. All rights reserved.