Ab initio study of the structural, electronic and optical properties of ZnTe compound

Structural, electronic and optical properties of ZnTe compound were calculated using Density Functional Theory (DFT) based on the pseudopotentials and planewaves (PP-PW) method as implemented in the ABINIT computer code, where the exchange–correlation functional is approximated using the local densi...

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Bibliographic Details
Main Authors: Bahloul, B., LCVRN laboratory, University of Bordj Bou-Arreridj, 34000, Deghfel, B., Amirouche, L., Bounab, S., Bentabet, A., Bouhadda, Y., Fenineche, N.
Format: Conference Proceeding
Language:English
Subjects:
A CODES
ABSORPTION
Approximation
APPROXIMATIONS
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
COMPARATIVE EVALUATIONS
DENSITY FUNCTIONAL METHOD
Density functional theory
DIELECTRIC MATERIALS
ELECTRONIC STRUCTURE
Energy gap
LATTICE PARAMETERS
Mathematical analysis
OPTICAL PROPERTIES
Parameters
PERMITTIVITY
POTENTIALS
Pseudopotentials
ZINC TELLURIDES
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Summary:Structural, electronic and optical properties of ZnTe compound were calculated using Density Functional Theory (DFT) based on the pseudopotentials and planewaves (PP-PW) method as implemented in the ABINIT computer code, where the exchange–correlation functional is approximated using the local density approximation (LDA) and the generalized gradient approximation (GGA). The obtained results from either LDA or GGa calculation for lattice parameter, energy band gap and optical parameters, such as the fundamental absorption edge, the peaks observed in the imaginary part of the dielectric function, the macroscopic dielectric constants and the optical dielectric constant, are compared with the available theoretical results and experimental data.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.4914210