Structural and electronic properties of Ba[formula omitted]TiMnO[formula omitted] from first principles

Abstract

In this study, we present ab-initio calculations of the structural, spin arrangement properties, and electronic properties of the Ba2TiMnO6 double perovskite. Our calculations employ the Full-Potential Linear Augmented Plane-Wave method (FP-LAPW) method and both Local Spin Density (LSDA) and Generalized Gradient (GGA) approximations. We additionally take into account the relativistic effects of spin–orbit coupling and the Hubbard term corrections U and J. According to our findings, the most stable magnetic structure is antiferromagnetic, with collinear Mn spins aligned along the [001] direction and an ordered moment μord of roughly 2.56 μB. It turns out that μord drops with increasing the Hubbard parameter, down to 2.28 μB at U = 4 and J = 1 eV. The careful analysis of the density of states (DOS) and the electronic band structure (EBS) reveals that Ba2TiMnO6 is a direct band gap semiconductor with a semiconducting energy gap of approximately Eg = 0.98 eV. The effects of U-J parameters were examined for Eg. We found that in opposite to μord, Eg shows an upward trend with U, reaching a value of 1.33 eV at U = 5 eV, J = 1 eV. We compared our findings to those found in the literature.