Electronic Structure of Some Wurtzite Semiconductors: Hybrid Functionals vs. Ab Initio Many Body Calculations

J. Kaczkowski∗

Institute of Molecular Physics, Polish Academy of Sciences M. Smoluchowskiego 17, 60-179 Pozna«, Poland


Abstract:

Using the rst-principles projector augmented wave method, the structural and electronic properties of wurtzite crystals, AlN, GaN, InN and ZnO have been calculated. Di erent exchange-correlation approximations: LDA, LDA+U, GGA, GGA+U and hybrid Heyd Scuseria Ernzerhof method were used. We also present the values of band gap calculated within di erent GW approximations (G0W0, GW0, GW and U+G0W0, the last one for materials with shallow d states). In case of structural parameters the best agreement with experiment was obtained for hybrid Heyd Scuseria Ernzerhof functional and in case of band gap the best agreement was for GW and U+G0W0 approximation.

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