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.

References in corpus (25)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Origin of magnetoelectric behavior in BiFeO${}_3$
• Multiferroicity due to charge ordering
• Influence of strain and oxygen vacancies on the magnetoelectric properties of multiferroic bismuth ferrite
• Epitaxial-strain-induced multiferroicity in SrMnO${}_3$ from first principles
• First principles study of the multiferroics BiFeO${}_3$, Bi${}_2$FeCrO${}_6$, and BiCrO${}_3$: Structure, polarization, and magnetic ordering temperature
• Strain-induced isosymmetric phase transition in BiFeO3
• Structural, electronic and magnetic properties of SrRuO${}_3$ under epitaxial strain
• Designing a robustly metallic noncenstrosymmetric ruthenate oxide with large thermopower anisotropy
• First principles study of electronic and structural properties of CuO
• CaCrO3: an anomalous antiferromagnetic metallic oxide
• Coupled magnetic-ferroelectric metal-insulator transitions in epitaxially-strained SrCoO${}_3$ from first principles
• Origin of Polar Distortion in LiNbO3-type "Ferroelectric" Metals: Role of A-site Instability and Short-Range Interactions
• Predicting a Ferrimagnetic Phase of Zn2FeOsO6 with Strong Magnetoelectric Coupling
• Orbital-ordering driven structural distortion in metallic SrCrO3
• Evolution of magnetic oxygen states in Sr-doped LaCoO${}_3$
• Large isosymmetric reorientation of oxygen octahedra rotation axes in epitaxially strained perovskites
• Orbital Disordering and metal-insulator transition with hole-doping in perovskite-type vanadium oxides
• Density functional plus dynamical mean field theory of the metal-insulator transition in early transition metal oxides
• Pressure Induced Ferromagnetism in Cubic Perovskite SrFeO3 and BaFeO3
• Orbital ordering induced ferroelectricity in SrCrO3
• Phase diagram of Sr${}_{1-x}$Ba${}_x$MnO${}_3$ as a function of chemical doping, epitaxial strain and external pressure
• Origin of lowered magnetic moments in epitaxially strained thin films of multiferroic Bi${}_2$FeCrO${}_6$
• Strain and Spin-Orbit Coupling Induced Orbital-Ordering in Mott Insulator BaCrO3

Cited by in corpus (3)

• Defect-induced modulation of magnetic, electronic and optical properties of double perovskite oxide La${}_2$CoMnO${}_6$
• Exploring the structural , electronic and magnetic properties of cation ordered 3d-5d double perovskite Bi${}_2$FeReO${}_6$ and Bi${}_2$FeIrO${}_6$ thin-films from first-principles
• Tunable Magnetic Properties in Sr${}_2$FeReO${}_6$ Double-Perovskite