Investigation of structural, electronic and magnetic properties of Sr2NiWO6 double perovskite using ab initio calculations

Double perovskites have been found to be very interesting material among researchers since they exhibit a wide variety of physical properties. In this paper the Sr2NiWO6 double perovskite was studied using ESPRESSO package within the framework of Density Functional Theory (DFT). According to experimental results this perovskite is an insulator and has a band gap about 3.1 eV. After structural optimization, in first step, electronic properties of compound were calculated using generalized gradient approximation (GGA) and strong correlation correction (GGA) with different values of Hubbard parameter (U). The optimum value of the U parameter was chosen using results of strong correlation correction and available experimental data in next step. Finally, the stable magnetic phase of Sr2NiWO6 between paramagnetic, ferromagnetic and anti-ferromagnetic phases was studied using optimized Hubbard parameter.