Theoretical studies of the paramagnetic perovskites MTaO3 (M = Ca, Sr and Ba)

In the present density functional studies, structural, mechanical and magneto-electronic properties of CaTaO3, SrTaO3 and BaTaO3 perovskites have been investigated. The calculated structural parameters by OFF and analytical methods are found consistent with the experiments. The analytically calculated tolerance factors of these compounds as well as their mechanical properties show that they are stable in the cubic phase. Furthermore elastic properties show that these materials are ductile in nature and confirm that BaTaO3 is harder than the rest compounds. The calculated spin dependent magneto-electronic properties reveal the paramagnetic metallic nature of these compounds. The electrical conductivity curve demonstrates significant conductivity above room temperature. On the basis of the presented properties it is expected that these compounds could be efficient electrode materials and need experimental investigations. (C) 2015 Elsevier B.V. All rights reserved.