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 PoznaƄ, Poland
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Using the first-principles projector augmented wave method, the structural and electronic properties of wurtzite crystals, AlN, GaN, InN and ZnO have been calculated. Different 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 different 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.
DOI: 10.12693/APhysPolA.121.1142
PACS numbers: 71.15.Mb, 71.20.-b, 71.20.Nr