2021   02   az   p.49-51 V.N. Jafarova,
Ab initio study of structural and electronic properties of ZnSe		  pdf 

ABSTRACT

The structural and electronic properties of ZnSe crystal were studied by DFT-MGGA method within meta-General Gradient Approximation using Atomistix ToolKit program software. The electron-ion interactions were treated by the Hartwigsen-Goedecker-Hutterion pseudopotential. The TB09LDA exchange-correlation functional and Tier3 basis sets were used in resent calculations. First-principle studied reveal that the valence band maximum and conduction band minimum located at the Γ(0, 0, 0) symmetric point.

Keywords: ZnSe, lattice parameter, band structure, density of states (DOS), Density Functional Theory (DFT), meta-Generalized Gradient Approximation (MGGA).
UOT: 538.915

DOI:-

Received: 08.06.2021

AUTHORS & AFFILIATIONS

Institute of Physics of Azerbaijan National Academy of Sciences, 131 H. Javid ave, Baku, AZ-1143, Azerbaijan
E-mail: vcafarova@beu.edu.az 		REFERENCIES

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