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Title: Theoretical investigation of structural properties of CuCl, CuBr and CuI compounds under hydrostatic pressure

We have applied a recent version of the full potential linear muffin-tin orbitals method (FPLMTO) to study the structural properties of copper halides CuX (X=Cl, Br, I) under high pressure using the generalized gradient approximation (GGA) for the exchange and correlation potential by Perdew et al. Results are given for lattice parameters, bulk modulus and its first derivatives in the wurtzite(B4), zinc-blende (B3), CsCl (B2), rock-salt (B1), and PbO (B10) structures. The results of these calculations are compared with the available theoretical and experimental data.
Authors:
; ;  [1] ;  [2]
  1. Laboratoire de Micro et de Nanophysique LaMiN - ENP d'ORAN, BP 1523, El M'Naouer, 31000 (Algeria)
  2. Laboratoire de Physique des Couches Minces et Matériaux pour l'Electronique, Université d'ORAN, Es-senia (Algeria)
Publication Date:
OSTI Identifier:
22280634
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1569; Journal Issue: 1; Conference: 3. international advances in applied physics and materials science congress, Antalya (Turkey), 24-28 Apr 2013; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; APPROXIMATIONS; CESIUM CHLORIDES; COPPER BROMIDES; COPPER CHLORIDES; COPPER IODIDES; CRYSTAL LATTICES; LATTICE PARAMETERS; MUFFIN-TIN POTENTIAL; PRESSURE RANGE MEGA PA 10-100; SALT DEPOSITS; ZINC SULFIDES