Silicon Carbide 3C-SiC phase band structures calculation in DFT
L. E. AlimovSamara POLYTECH, Molodogvardeyskaya 244, Samara 443100, Russia Samara University, Moskovskoye shosse 34, Samara 443086, RussiaA. V. AnufrievSamara POLYTECH, Molodogvardeyskaya 244, Samara 443100, Russia Samara University, Moskovskoye shosse 34, Samara 443086, RussiaAlbina GurskayaSamara POLYTECH, Molodogvardeyskaya 244, Samara 443100, Russia Samara University, Moskovskoye shosse 34, Samara 443086, RussiaV. I. ChepurnovSamara POLYTECH, Molodogvardeyskaya 244, Samara 443100, Russia Samara University, Moskovskoye shosse 34, Samara 443086, RussiaGalina PuzyrnayaSamara POLYTECH, Molodogvardeyskaya 244, Samara 443100, Russia Samara University, Moskovskoye shosse 34, Samara 443086, RussiaM. V. DolgopolovSamara POLYTECH, Molodogvardeyskaya 244, Samara 443100, Russia Samara University, Moskovskoye shosse 34, Samara 443086, Russia
2020en
ABI
Аннотация
Abstract The 3C-SiC Silicon Carbide phase doped by P, Ga, and N atoms was analyzed in the framework of Density Functional Theory. The physical parameters, changing with time due to N concentration increase, were calculated. Crucial statements about the existence of the deepest level were checked. Calculations of band structures were performed using the software applications VASP and Siesta. The plane wave basis was used in the first case and the orbital basis in the frame of the virtual crystal approach in the second one.
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