Published June 15, 2005
| Version v1
Journal article
First-principles study of structural, elastic and high-pressure properties of cerium chalcogenides
- 1. Departement de Physique, Faculte des Sciences, Universite Ferhat Abbes, 19000 Setif (Algeria)
- 2. Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, 29000 Mascara (Algeria)
- 3. Department of Chemistry, University of Fribourg, Chemin du Musee 09, Fribourg Ch-1700 (Switzerland)
Description
A theoretical study of structural, elastic and high-pressure properties of cubic CeS, CeSe and CeTe is presented, using the full-potential augmented plane wave method plus local orbitals (FP-APW+lo) as implanted in the WIEN2K code. In this approach, the generalized gradient approximation (GGA) is used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus, its pressure derivative and elastic constants for both NaCl- and CsCl-type structures. The pressure transition at which these compounds undergo structural phase transition from NaCl-B1 to CsCl-B2 phases are also calculated
Additional details
Identifiers
- DOI
- 10.1016/j.physb.2005.03.029;
- PII
- S0921-4526(05)00645-9;
Publishing Information
- Journal Title
- Physica. B, Condensed Matter
- Journal Volume
- 363
- Journal Issue
- 1-4
- Journal Page Range
- p. 255-261
- ISSN
- 0921-4526
- CODEN
- PHYBE3
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 37068185
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Descriptors DEI
- APPROXIMATIONS; CERIUM SULFIDES; CESIUM CHLORIDES; CORRELATIONS; CUBIC LATTICES; ELASTICITY; LATTICE PARAMETERS; PHASE TRANSFORMATIONS; POTENTIALS; PRESSURE DEPENDENCE; SODIUM CHLORIDES; W CODES
- Descriptors DEC
- ALKALI METAL COMPOUNDS; CALCULATION METHODS; CERIUM COMPOUNDS; CESIUM COMPOUNDS; CHALCOGENIDES; CHLORIDES; CHLORINE COMPOUNDS; COMPUTER CODES; CRYSTAL LATTICES; CRYSTAL STRUCTURE; HALIDES; HALOGEN COMPOUNDS; MECHANICAL PROPERTIES; RARE EARTH COMPOUNDS; SODIUM COMPOUNDS; SULFIDES; SULFUR COMPOUNDS
Optional Information
- Copyright
- Copyright (c) 2005 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.