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

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

2011-05-16

arxiv.org/abs/1105.3079v1

Physics

Condensed Matter

Materials Science

Scientific paper

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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