Large-scale electronic structure calculations of vacancies in 4H-SiC using the Heyd-Scuseria-Ernzerhof screened hybrid density functional

Adam Gali; Bengt G. Svensson; Tamas Hornos

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Large-scale electronic structure calculations of vacancies in 4H-SiC using the Heyd-Scuseria-Ernzerhof screened hybrid density functional

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arxiv 1105.3079 v1 pith:HAKRSINX submitted 2011-05-16 cond-mat.mtrl-sci

Tamas Hornos , Adam Gali , Bengt G. Svensson This is my paper

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keywords calculationsdensityelectronicfunctionalh-sichybridlarge-scalestructure

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Large-scale and gap error free calculations of the electronic structure of vacancies in 4H-SiC have been carried out using a hybrid density functional (HSE06) and an accurate charge correction scheme. Based on the results the carbon vacancy is proposed to be responsible for the Z1/2 and EH6/7 DLTS centers

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