Title: Investigation of structural and elastic properties of monoclinic Ba₂P₇X (X = Cl, Br, I) Zintl Salts compounds
Author(s):

	M. Radjai (Laboratory for Developing New Materials and Their Characterizations, University Ferhat Abbas Setif 1, Algeria; Laboratory of Physics of Experimental Techniques and Their Applications (LPTEAM), University of Medea, Algeria) ,
	D. Maouche (Laboratory for Developing New Materials and Their Characterizations, University Ferhat Abbas Setif 1, Algeria) ,
	N. Guechi (Laboratory of Surfaces and Interfaces Studies of Solid Materials, University Ferhat Abbas Setif 1, Algeria) ,
	S. Cheddadi (Laboratory of Radiation Physics, Department of Physics, Faculty of Sciences, University Badji Mokhtar, Annaba, Algeria) ,
	Z. Kechidi (Laboratory of Electrical Engineering and Automatics LREA, University of Medea, Algeria)

Structural and elastic properties of Ba₂P₇X (X = Cl, Br, I) (Barium Phosphide Halides) Zintl compounds have been investigated using the pseudo-potential plane-wave (PP-PW) method based on the density functional theory (DFT) within the generalized gradient approximation (GGA-PBESOL). The calculated lattice constants and internal parameters are in a good agreement with the experimental results reported in literature. In this paper, we present an investigation of the relative changes of the structural parameters and elastic constants as function of hydrostatic pressure. Isotropic elastic moduli and their related properties for single-crystal and polycrystalline phase, including the namely bulk modulus, shear modulus, Young's modulus, Poisson's ratio, elastic anisotropy indexes, Pugh's indicator of brittle/ductile behavior, elastic wave velocities and Debye temperature have been estimated from C_ij using Voigt, Russ and Hill approximations. Two different methods have been used to study the elastic anisotropy of these compounds.

Key words: Zintl compound, P₇^-3 clusters, elastic moduli, ab initio calculations
PACS: 71.15.Ap, 71.15.Mb, 71.15.Nc, 71.20.Nr, 65.40.Ba, 65.40.De, 78.20.Ci

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