First-principles investigation of the ground state, structural phase transition, and magnetic ordering of strained BiVO₃

Influence of Gd-Doping Concentration on Structural, Electronic, Magnetic and Optical Properties of Multiferroic Material (PFeO3): A Density Functional Theory-Based Investigation

“…To address this predicament, the fabrication of novel multiferroic materials having single phase has recently been suggested using various advanced thin film growth systems [4,5]. On the other hand, the use of density functional theory (DFT) has also been recommended to design novel multiferroic materials employing ab-initio computations [6][7][8]. The ab-initio method has numerous applications that go beyond just gaining insight into condensed matter.…”

“…Among the numerous multiferroic materials, perovskite oxide compounds containing the streochemically active lone pair and trivalent transition metals at A (A= Bi 3+ , P 3+ and Sb 3+ ) and B (B= Fe 3+ , Cr 3+ , Mn 3+ , Co 3+ and V 3+ cations) position have garnered significant attention from researchers as they show large magnetoelectric effects at room temperature, large spontaneous magnetic or electric polarization and high transition temperature (Curie temperature). SbFeO3 and BiVO3 are two novel Perovskite-type compounds that are reported recently in literature [8][9][10].…”