Novel investigation by TB-mBJ potential of magneto-electronic properties and magnetic exchange coupling in vanadium (V)-doped PbTiO3 perovskite oxide

Abstract

ABSTRACT In this paper, we investigated the structural and magneto-electronic properties, and exchange coupling in new vanadium (V)-doped PbTiO3 perovskite oxide such as PbTi1−xVxO3 compounds with compositions of x = 0, 0.25, 0.5, 0.75, and 1. The calculations of these properties are based on density functional theory using the generalized gradient approximation of Wu-Cohen (GGA-WC) and the Tran-Blaha-modified Becke–Johnson potential (TB-mBJ). Our calculations with GGA-WC revealed that the lattice constant for PbTiO3 is in good concordance with other theoretical and experimental results, while for PbTi1−xVxO3 at x = 0.25, 0.5, 0.75, and 1, the lattice constant decreases with increasing vanadium concentration owing to the difference in sizes of Ti and V ionic radii. The improved electronic structures obtained by employing the TB-mBJ potential, demonstrated that the half-metallic ferromagnetic and half-metallic gaps are present in PbTi1−xVxO3 materials at x = 0.25, 0.5, 0.75, and 1, which makes them promising candidate materials for spintronics applications.