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The Variation of the Gap with Hydrostatic Pressure of the Fluoropervskite RbZnF3 Compound.

Auteurs : A. HADJ LARBI, F. Bouzid, M. HADJAB, A. Naas, S. Hiadsi
Année : 2016
Domaine : Sciences des matériaux
Type : Communication
Conférence: The 7th African Conference on Non Destructive Testing (ACNDT)
Résumé en PDF : (résumé en pdf)
Fulltext en PDF : (.pdf)
Mots clés : Perovskite, ab initio, DFT, GGA, FP-LAPW, Wien2k.

Résumé :

This work focuses on the study of physical properties (structural and electronic) of the fluoropervskite RbZnF3 compound. An ab initio full-potential linear augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA-PBE, GGA-PBEsol), as implement in Wien2k code, has been used to study the structural and electronic properties of the fluoropervskite RbZnF3 compound. The calculated bulk modulus are in agreement with previous calculations. The elastic constants Cij are calculated using the total energy variation with strain technique. Electronic and bonding properties are investigated from the calculations of band structure, density of states. The variation of the Gap with hydrostatic pressure are successfully obtained.