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has been cited by the following article:

• TITLE: A Study by Ab-Initio Calculation of Structural and Electronic Properties of Semiconductor Nanostructures Based on ZnSe

  AUTHORS: A. Rachidi, E. H. Atmani, N. Fazouan, M. Boujnah

  KEYWORDS: ZnSe, Ab-Initio Calculations, Density Functional Theory, Band Gap Energy, Density of States, Electronic Charge Density

  JOURNAL NAME: Materials Sciences and Applications, Vol.7 No.9, September 29, 2016

  ABSTRACT: Our calculations are based on the modeling technique and simulation Ab-Initio that appeals to the Density Functional Theory (DFT) relying on the Full-Potential Linearized Augmented Plane Waves (FP-LAPW) method that requires a calculation process using approximations such as Local Density (LDA) and Generalized Gradient (GGA) developed in the modelling software of nanostructures WIEN2k. The optimal structure of the binary semiconductor ZnSe crystallizing in the complex phase of Zinc Blende (B3) was determined by studying the variation of energy depending on the volume of the elementary cell. Then the electronic properties of the optimized state were analyzed such as the gap energy, the total density of states (TDOS), the partial density of states (PDOS) and the repartition of the electronic charge density. The obtained results were successful compared with other theoretical and experimental values reported in literature.