skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

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.

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
Journal Name:
AIP Conference Proceedings
Additional Journal Information:
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); Journal ID: ISSN 0094-243X
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

Citation Formats

Louhibi-Fasla, S., Djabri, H. Rekab, Achour, H., and Kefif, K. Theoretical investigation of structural properties of CuCl, CuBr and CuI compounds under hydrostatic pressure. United States: N. p., 2013. Web. doi:10.1063/1.4849279.
Louhibi-Fasla, S., Djabri, H. Rekab, Achour, H., & Kefif, K. Theoretical investigation of structural properties of CuCl, CuBr and CuI compounds under hydrostatic pressure. United States. https://doi.org/10.1063/1.4849279
Louhibi-Fasla, S., Djabri, H. Rekab, Achour, H., and Kefif, K. 2013. "Theoretical investigation of structural properties of CuCl, CuBr and CuI compounds under hydrostatic pressure". United States. https://doi.org/10.1063/1.4849279.
@article{osti_22280634,
title = {Theoretical investigation of structural properties of CuCl, CuBr and CuI compounds under hydrostatic pressure},
author = {Louhibi-Fasla, S. and Djabri, H. Rekab and Achour, H. and Kefif, K.},
abstractNote = {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.},
doi = {10.1063/1.4849279},
url = {https://www.osti.gov/biblio/22280634}, journal = {AIP Conference Proceedings},
issn = {0094-243X},
number = 1,
volume = 1569,
place = {United States},
year = {Mon Dec 16 00:00:00 EST 2013},
month = {Mon Dec 16 00:00:00 EST 2013}
}