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

Tamas Hornos; Adam Gali; Bengt G. Svensson

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arXiv · 1105.3079

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

Tamas Hornos·Adam Gali·Bengt G. Svensson

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Abstract

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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Tamas Hornos, Adam Gali, Bengt G. Svensson. 2011-05-16. Large-scale electronic structure calculations of vacancies in 4H-SiC using the Heyd-Scuseria-Ernzerhof screened hybrid density functional. https://arxiv.org/abs/1105.3079

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