Published December 16, 2013 | Version v1
Journal article Metadata-only

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

Creators

  • 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)

Description

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

Additional details

Identifiers

DOI
10.1063/1.4849279;

Publishing Information

Journal Title
AIP Conference Proceedings
Journal Volume
1569
Journal Issue
1
Journal Page Range
p. 295-298
ISSN
0094-243X
CODEN
APCPCS

Conference

Title
3. international advances in applied physics and materials science congress
Dates
24-28 Apr 2013
Place
Antalya (Turkey)

INIS

Country of Publication
United States
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
45101991
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; S36: MATERIALS SCIENCE;
Resource subtype / Literary indicator
Conference
Descriptors DEI
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
Descriptors DEC
ALKALI METAL COMPOUNDS; BROMIDES; BROMINE COMPOUNDS; CALCULATION METHODS; CESIUM COMPOUNDS; CESIUM HALIDES; CHALCOGENIDES; CHLORIDES; CHLORINE COMPOUNDS; COPPER COMPOUNDS; COPPER HALIDES; CRYSTAL STRUCTURE; GEOLOGIC DEPOSITS; HALIDES; HALOGEN COMPOUNDS; INORGANIC PHOSPHORS; IODIDES; IODINE COMPOUNDS; PHOSPHORS; POTENTIALS; PRESSURE RANGE; PRESSURE RANGE MEGA PA; SULFIDES; SULFUR COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; ZINC COMPOUNDS

Optional Information

Notes
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