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

Journal Article · Mon Dec 16 00:00:00 EST 2013 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4849279· OSTI ID:22280634

Louhibi-Fasla, S.; Djabri, H. Rekab; Achour, H. ^[1]; Kefif, K. ^[2]

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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)

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.

• OSTI ID: 22280634
• Journal Information: AIP Conference Proceedings, Vol. 1569, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

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