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Ab initio study of structural,elastic, and high-pressure properties of rubidium halides RbX (X = F,Cl, Br and I)
Authors:K Haddadi  A Bouhemadou  L Louail  D Maouche
Institution:1. Department of Physics, Faculty of Sciences, Laboratory for Developing New Materials and their Characterisation , University of Setif , Setif, Algeria haddadi_khelifa@yahoo.fr;3. Department of Physics, Faculty of Sciences, Laboratory for Developing New Materials and their Characterisation , University of Setif , Setif, Algeria
Abstract:We present first-principle calculations on the structural, elastic, and high-pressure properties of rubidium halides compounds, using the pseudo-potential plane-waves approach based on density functional theory, within the generalized gradient approximation. Results are given for lattice constant, bulk modulus and its pressure derivative. The pressure transition at which these compounds undergo structural phase transition from NaCl-type to CsCl-type structure are calculated and compared with previous calculations and available experimental data. The elastic constants and their pressure dependence are calculated using the static finite strain technique. We derived the bulk and shear moduli, Young's modulus and Poisson's ratio for ideal polycrystalline RbF, RbCl, RbBr, and RbI aggregates. We estimated the Debye temperature of these compounds from the average sound velocity.
Keywords:rubidium halides  ab initio  high pressure  phase transition  elastic constants
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