Novel investigation by TB-mBJ potential of magneto-electronic properties and magnetic exchange coupling in vanadium (V)-doped PbTiO 3 perovskite oxide

Abstract

ABSTRACTIn 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.KEYWORDS: V-doped perovskite oxideHalf-metallic behaviorMagnetic exchange couplingSpintronics Disclosure statementNo potential conflict of interest was reported by the author(s).Data availability statementThe authors declare that all data and material are included and available in the manuscript.