Ab-initio studies of electronic, structural and thermophysical properties of the Sr2TiMoO6 double perovskite

Double perovskite-like material Sr2TiMoO6 (STMO) has been obtained by solid state synthesis. Analysis of the morphology by SEM reveals the occurrence of polyhedral grains with octahedral forms in its faces and hexahedron forms in the corners. The electronic structure and thermophysical properties are reported for the first time using the pseudopotential and plane-wave method. Theoretical calculations for different antiferromagnetic configurations showed that the antiferromagnetic spins alignment in planes interspersed along the direction [111] presents the most stable structure. Values of the coefficient of thermal expansion, the Debye temperature, and the Gruneisen parameter show that at low temperatures the specific heat at constant pressure and constant volume has a similar behavior, with a value for the Dulong-Petit limit expected for a triclinic perovskite-type structure. Finally, measures of susceptibility as a function of temperature suggest an antiferromagnetic behavior, with Neel temperature T-N = 20.1 K. From the Curie-Weiss adjust, the temperature independent susceptibility was determined to be chi(o) = 0.0038 emu/mol and the effective magnetic moment mu = P-eff = mu(B) =1.30 mu B. (C) 2018 Elsevier B.V. All rights reserved.