Electronic energy bands of ZnS, ZnSe, and ZnTe crystals have been evaluated within the mixed basis approach [1-3] with using the core Bloch states and plane waves. The exchange potential has been derived from the new exchange-energy functional including the density gradient corrections.

The aim of this paper consists: (1) in the employing more accurate generalized gradient approximation (GGA) for solids, suggested in [4], within the mixed basis approach; (2) in using the simplest generalization of GGA (denoted GGGA in [5] ); (3) in applying for crystal the new exchange-energy functional, derived in [5] and successfully employed to atoms; (4) in verifying of the parameter β found to be good for atoms in application in crystals; (5) in searching for the parameter β reliable for crystals.

The electronic energy bands have been calculated with exchange and correlation potentials suggested in [6], and also with their versions named revPBE and RPBE.

The semicore states energies obtained within the mixed basis approach by means of the new exchange-energy functional, suggested in [5], are in better agreement to experiment than ones calculated with pseudopotentials in LDA approach.

References

[1] Syrotyuk S V, Kynash Yu.E, Sobchuk I.S. 1997 Phys. Status Solidi B 200 129–136.

[2] Syrotyuk S V, Kraevsky S N, Kynash Yu.E 2006 Ukr. J. Phys. 51 No. 7, 675–679

[3] Syrotyuk S V, Chornodolskyy Ya M, Stryganyuk G B, Voloshinovskii A S, Rodnyi P A  2007 Radiation Measurements 42 723– 726

[4]  Wu Z., Cohen R.E. Phys. Rev. B 73 235116 (2006)

[5] Hua X, Chen X, and Goddard III W A 1997 Phys. Rev. B 55 16103–16109

[6]  Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 3865 (1996)

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