Structural, electronic, elastic and high-pressure properties of some alkaline-earth chalcogenides: An ab initio study

The full-potential linearized augmented plane wave method (FP-LAPW) within the generalized gradient approximation (GGA) is used to calculate the electronic band structures and the total energies of BaS, CaSe and CaTe in NaCl and CsCl-type structures. The latter provide us with the ground states prop...

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Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2006-01, Vol.371 (1), p.12-19
Main Authors: Khenata, R., Sahnoun, M., Baltache, H., Rérat, M., Rached, D., Driz, M., Bouhafs, B.
Format: Article
Language:English
Subjects:
Chalcogenides
Chemical Sciences
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Elasticity, elastic constants
Electron density of states and band structure of crystalline solids
Electron states
Electronic structure
Exact sciences and technology
High pressure
Mechanical and acoustical properties of condensed matter
Mechanical properties of solids
or physical chemistry
Other inorganic compounds
Phase transition
Physics
Theoretical and
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Summary:The full-potential linearized augmented plane wave method (FP-LAPW) within the generalized gradient approximation (GGA) is used to calculate the electronic band structures and the total energies of BaS, CaSe and CaTe in NaCl and CsCl-type structures. The latter provide us with the ground states properties such as lattice parameter, bulk modulus and its pressure derivative, elastic constants and the structural phase stability of these compounds. The transition pressures at which these compounds undergo the structural phase transition from NaCl to CsCl phase are calculated. The energy band gaps and their volume dependence in NaCl and CsCl type-structures are investigated. The pressure and the volume at which band overlap metallization occurs are also determined. The ground state properties, the transition and metallization pressures (volumes) are found to agree with the experimental and other theoretical results. The elastic constants at equilibrium in both NaCl and CsCl structures are calculated and compared with the available theoretical results for CaSe, while for BaS and CaTe the elastic constants are not available.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2005.08.046