Related papers: Signature of half-metallicity in $\text{BiFeO}_\te…
We study the electrical behavior of multiferroic BiFeO$_3$ by means of first-principles calculations. We do so by constraining a specific component of the electric displacement field along a variety of structural paths, and by monitoring…
The electronic structure and thermodynamic stability of tetragonal $\rm{BiFeO_3}$(001) surfaces have been investigated using density functional theory. In this work, four different structures having different lattice constants with two…
Using density functional theory calculations, the ground state structure of BaFeO$_3$ (BFO) is investigated with local spin density approximation (LSDA). Cubic, tetragonal, orthorhombic, and rhombohedral types BFO are considered to…
Multiferroic BiFeO$_3$ (BFO) possesses a rich phase diagram that allows strain tuning of its properties in thin-film form. In particular, at large compressive strain, a supertetragonal (T) phase with giant polarization is stabilized over…
Bismuth ferrite (BiFeO$_3$) is one of the very few known single-phase multiferroic materials. While the bulk compound is rhombohedral (R), the discovery of an epitaxial strain-induced structural transition into a so-called 'super…
Piezoelectrics interconvert mechanical energy and electric charge and are widely used in actuators and sensors. The best performing materials are ferroelectrics at a morphotropic phase boundary (MPB), where several phases can intimately…
A correlation between the crystal structure and magnetic properties of system (1-x)BiFeO$_3$-(x)BaTiO$_3$ with compounds across the morphotropic phase boundary was studied using X-ray and neutron diffraction, magnetometry, and Mossbauer…
Using first-principles calculations, the electronic and magnetic properties of orthorhombic BaFeO$_{3}$ (BFO) are investigated with local spin density approximation (LSDA). The calculations reveal that at the optimized lattice volume BFO…
We have used first-principles methods to investigate the phase diagram of multiferroic bismuth ferrite (BiFeO3 or BFO), revealing the energetic and vibrational features that control the occurrence of various relevant structures. More…
Orthorhombic GdFeO$_3$ has attracted considerable attention in recent years because its magnetic structure is similar to that in the well-known BiFeO$_3$ material. We investigate electronic structure, magnetism, and optical properties of…
The ground-state structural and electronic properties of ferroelectric BiFeO$_3$ are calculated using density functional theory within the local spin-density approximation and the LSDA+U method. The crystal structure is computed to be…
A highly strained BiFeO3 (BFO) thin film is transformed between phases with distinct structures and properties by nanosecond-duration applied electric field pulses. Time-resolved synchrotron x-ray microdiffraction shows that the…
Using density functional theory calculations, we establish that the half-metallicity of bulk Ba2FeReO6 survives down to 1 nm thickness in BaTiO3/Ba2FeReO6/BaTiO3 heterostructures grown along the (001) and (111) directions. The confinement…
In this study, we investigate the formation of electron and hole small polarons in the prototypical ferroelectric material BaTiO3, with a focus on their interaction with ferroelectric distortive fields. To accurately describe the…
Multiferroic oxides, such as BiFeO3, have garnered significant attention due to their coupled ferroelectric, magnetic, and elastic properties, offering exciting opportunities for multifunctional device applications. Controlling phase…
Hexagonal LuFeO$_3$ has drawn a lot of research attention due to its contentious room-temperature multiferroicity. Due to the unstability of hexagonal phase in the bulk form, most experimental studies focused on LuFeO$_3$ thin films which…
Bismuth ferrite is one of the most widely studied multiferroic materials because of its large ferroelectric polarisation coexisting with magnetic order at room temperature. Using density functional theory (DFT), we identify several…
In ABO3 perovskites, oxygen octahedron rotations are common structural distortions that can promote large ferroelectricity in BiFeO3 with an R3c structure [1], but suppress ferroelectricity in CaTiO3 with a Pbnm symmetry [2]. For many…
An accurate density-functional method is used to study systematically half-metallic ferromagnetism and stability of zincblende phases of 3d-transition-metal chalcogenides. The zincblende CrTe, CrSe, and VTe phases are found to be excellent…
We report X-ray structural studies of the metal-insulator phase transition in bismuth ferrite, BiFeO3, both as a function of temperature and of pressure (931 oC at atmospheric pressure and ca. 45 GPa at ambient temperature). Based on the…