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Title: 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 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.
Authors:
 [1] ;  [2] ;  [3] ; ;  [4] ;  [5] ;  [6] ;  [7]
  1. Material Physics Laboratory, Faculty of Physical Sciences, USTHB, 16000 Algiers (Algeria)
  2. (Algeria)
  3. Physics Department, Faculty of Sciences, University of M’sila, 28000 M’Sila (Algeria)
  4. Theoretical Physics Laboratory, Faculty of Physical Sciences, USTHB, 16000 Algiers (Algeria)
  5. LCVRN laboratory, University of Bordj Bou-Arreridj, 34000 (Algeria)
  6. Unit of Applied Research in Renewable Energy, 47000 Ghardaïa (Algeria)
  7. LERMPS, UTBM University, Belfort (France)
Publication Date:
OSTI Identifier:
22391294
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1653; Journal Issue: 1; Conference: APMAS 2014: 4. International Congress in Advances in Applied Physics and Materials Science, Fethiye (Turkey), 24-27 Apr 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; A CODES; ABSORPTION; APPROXIMATIONS; COMPARATIVE EVALUATIONS; DENSITY FUNCTIONAL METHOD; DIELECTRIC MATERIALS; ELECTRONIC STRUCTURE; LATTICE PARAMETERS; OPTICAL PROPERTIES; PERMITTIVITY; POTENTIALS; ZINC TELLURIDES