Magnetic, optoelectronic and thermodynamic properties of the double perovskite Ba2NiWO6 in its stable antiferromagnetic phase

In this paper, we have investigated the structural, magnetic, electronic and thermodynamic properties of the double perovskite Ba2NiWO6 (BNW) using density function theory (DFT) implemented in Wien2k code. The full-potential linearized augmented plane wave (FP-LAPW) method based on the new potential approximation known as the Tran-Blaha modified BeckeeJohnson exchange potential approximation (mBJ) was applied. The double perovskite Ba2NiWO6 with cubic structure was more stable in the antiferromagnetic configuration compared to the other phases. The magnetic moments calculated in Ba2NiWO6 were found to come specifically from Ni-3d electron states. With mBJ approach, the energy band gap obtained was 2.48 eV. In addition, thermodynamic properties predicted in this work, seem to be important determinants for the synthesis of such materials.

Automated summary

This paper investigated the properties of the double perovskite Ba2NiWO6 using density function theory implemented in Wien2k code. The cubic structure in the antiferromagnetic configuration was found to be more stable, with magnetic moments mainly from Ni-3d electron states and an energy band gap of 2.48 eV. The thermodynamic properties predicted were deemed important for the synthesis of such materials.