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Structural and electronic properties of silicon carbide polytypes as predicted by exact exchange calculations

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dc.abstract.enA full-potential band structure calculation within the exact exchange-optimized effective potential (EXX-OEP) approach was performed for the 3C, 6H, 15R, 4H, and 2H polytypes of SiC. The calculated lattice constants and energy band gaps were found to be in a good agreement with experimental values; therefore, the EXX-OEP method, although computationally expensive, is a viable method for solving the long-standing band gap problem of density functional theory (DFT). Throughout the paper, the results obtained using EXX-OEP are compared with those obtained using regular DFT calculations.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorSzwacki, Nevill Gonzalez
dc.date.accessioned2024-01-26T08:21:09Z
dc.date.available2024-01-26T08:21:09Z
dc.date.issued2017
dc.description.financeNie dotyczy
dc.identifier.doi10.1016/J.COCOM.2017.09.003
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/120868
dc.languageeng
dc.pbn.affiliationphysical sciences
dc.relation.ispartofComputational Condensed Matter
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.enSilicon carbide Semiconductors Lattice parameters Electronic structure EXX-OEP approach
dc.titleStructural and electronic properties of silicon carbide polytypes as predicted by exact exchange calculations
dc.typeJournalArticle
dspace.entity.typePublication