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Title: First principle investigation of structural and electronic properties of bulk ZnSe

Electronic and structural properties of ZnSe are investigated using plane-wave self-consistent field method within the framework of density functional theory. The pseudopotential method within the local density approximation is used for the exchange-correlation potential. The equilibrium lattice parameter, static bulk modulus and its pressure derivative are calculated. The electronic band structure, partial density of states and density of states are also obtained. The results are compared with available theoretical calculations and experimental results.
Authors:
; ;  [1]
  1. Department of Physics, Center of Advanced Study in Physics, Panjab University, Chandigarh-160 014 (India)
Publication Date:
OSTI Identifier:
22488823
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1675; Journal Issue: 1; Conference: AMRP-2015: 4. national conference on advanced materials and radiation physics, Longowal (India), 13-14 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; COMPARATIVE EVALUATIONS; CORRELATIONS; DENSITY; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; ELECTRONIC STRUCTURE; EQUILIBRIUM; LATTICE PARAMETERS; POTENTIALS; SELF-CONSISTENT FIELD; ULTIMATE STRENGTH; WAVE PROPAGATION; ZINC SELENIDES