Title :
Theory study of structural properties of copper halides
Author :
Rekab-Djabri, H. ; Fasla, S.
Author_Institution :
Lab. de Micro et de Nanophysique LaMiN, Ecole Nat. Polytech. d´Oran, El M´Naouer, Algeria
Abstract :
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.
Keywords :
copper compounds; elastic moduli; exchange interactions (electron); high-pressure solid-state phase transformations; lattice constants; linear muffin-tin orbital method; CsCl (B2) structure; CuBr; CuCl; CuI; FPLMTO; GGA; PbO (B10) structure; bulk modulus; copper halides; exchange correlation potential method; full potential linear muffin-tin orbital method; generalized gradient approximation; high-pressure phase transitions; lattice parameters; rock-salt (B1) structure; structural properties; wurtzite( B4) structure; zinc-blende (B3) structure; Approximation methods; Compounds; Copper; Lattices; Solids; Structural engineering; Copper halides; FPLMTO; Phase transitions; structural properties;
Conference_Titel :
Dielectric Materials for Photovoltaic Systems (NAWDMPV), 2014 North African Workshop on
Conference_Location :
Tlemcen
Print_ISBN :
978-1-4799-6502-1
DOI :
10.1109/NAWDMPV.2014.6997601
