Epitaxial strain control of hole-doping induced phases in a multiferroic Mott insulator Bi2FeCrO6

Abstract: Epitaxial strain has been shown to drive structural phase transitions along with novel functionalities in perovskite-based thin-films. Aliovalent doping at the A-site can drive an insulator-to-metal and magnetic transitions in perovskites along with a variety of interesting structural and electronic phenomena. Using first-principles calculations, we demonstrate here, how coupling epitaxial strain with A-site hole doping in a multiferroic double perovskite, Bi2FeCrO6, could lead to mitigation of issues related to anti-site defects and lowered magnetisation in thin-films of the material. We also show that epitaxial strain can be used to manipulate the hole states created by doping to induce half-metal to insulator, antipolar to polar, antiferromagnetic to ferromagnetic, orbital ordering and charge ordering transitions. We also predict the formation of a half-metallic polar phase with a large magnetic moment which could be of immense fundamental and technological significance.