2020   01   az   p.39-43 V.N. Jafarova,
Ab-initio study of band structure and zno density of states		  pdf 

ABSTRACT

The results of theoretical investigations of structural and electron properties of ZnO are given. The main calculations are carried out using the Atomistix Tool Kit (ATK)program software. The electron density functional theory (DFT), local spin density approximation and exchange-correlation functional Perdew=Burke-Erenzhorf (PBE) are used for description of structural and electron properties. Hubbard correction (LSDA+U) is used for the obtaining of forbidden band width value close to experimental one at modelling of ZnO “ideal” crystal.

Keywords: ZnO, band structure, density of states, Density Functional Theory, Local Density Approximation
UOT: 538.915

DOI:-

Received: 20.02.2020

AUTHORS & AFFILIATIONS

Institute of Physics named after H.M. Abdullayev, of Azerbaijan National Academy of Sciences, 131, H. Javid ave., Baku, Az-1143, Azerbaijan
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