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The electronic energy band spectrum of A2B6 crystals evaluated with the density gradient corrected exchange-correlation potential derived from the new functional

Stepan V. Syrotyuk 

Lviv Polytechnic National University, Semiconductor Electronics Department, Bandera Street, 12, Lviv 79013, Ukraine

Abstract

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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Presentation: Poster at E-MRS Fall Meeting 2009, Symposium C, by Stepan V. Syrotyuk
See On-line Journal of E-MRS Fall Meeting 2009

Submitted: 2009-05-11 13:08
Revised:   2009-06-07 00:48