Ab initio study of the mechanical and electronic properties of scheelite-type XWO4(X = Ca, Sr, Ba) compounds

Abstract

The structural, mechanical, and electronic properties of scheelite-type CaWO4, SrWO4, and BaWO4 have been investigated using density-functional theory (DFT) within the generalized-gradient approximation (GGA). In particular, we have studied the effect of pressure in the crystal structure, elastic constants [Formula: see text], elastic moduli ([Formula: see text], [Formula: see text] and [Formula: see text]), and elastic anisotropy. We have also investigated the band structure of the three studied compounds and the effect of pressure in their electronic bandgap. The obtained results compare well with experimental results regarding the high-pressure (HP) behavior of the crystal structure. The reported calculations allow us to get a better understanding of effects caused by compression on scheelite-type oxides and to predict the HP response of physical properties of importance for different technological applications.