%0 Journal Article
	%A A. Benmakhlouf and  A. Bentabet
	%D 2015
	%J International Journal of Physical and Mathematical Sciences
	%B World Academy of Science, Engineering and Technology
	%I Open Science Index 102, 2015
	%T First Principles Study of Structural and Elastic Properties of BaWO4 Scheelite Phase Structure under Pressure
	%U https://publications.waset.org/pdf/10001829
	%V 102
	%X In this paper, we investigated the athermal pressure
behavior of the structural and elastic properties of scheelite BaWO4
phase up to 7 GPa using the ab initio pseudo-potential method. The
calculated lattice parameters pressure relation have been compared
with the experimental values and found to be in good agreement with
these results. Moreover, we present for the first time the investigation
of the elastic properties of this compound using the density functional
perturbation theory (DFPT). It is shown that this phase is
mechanically stable up to 7 GPa after analyzing the calculated elastic
constants. Other relevant quantities such as bulk modulus, pressure
derivative of bulk modulus, shear modulus; Young’s modulus,
Poisson’s ratio, anisotropy factors, Debye temperature and sound
velocity have been calculated. The obtained results, which are
reported for the first time to the best of the author’s knowledge, can
facilitate assessment of possible applications of the title material.
	%P 329 - 333