Related papers: Interplay of trimerization, chirality and ferroele…
Total energies, electronic structure, surface energies, polarization, potentials and charge densities were studied for slabs of BaTiO_3 using the Linearized Augmented Plane Wave (LAPW) method. The depolarization field inhibits…
Symmetry analysis provides crucial insights into the magnetoelectric coupling effect in type-II multiferroics. In this Letter, we comprehensively investigate couplings between electric polarization and inhomogeneous magnetization across all…
The iron-selenides are important because of their superconducting properties. Here, an unexpected phenomenon is predicted to occur in an iron-selenide compound with a quasi-one-dimensional ladder geometry: BaFe$_2$Se$_3$ should be a…
Exploring novel two-dimensional multiferroic materials that can realize electric-field control of two-dimensional magnetism has become an emerging topic in spintronics. Using first-principles calculations, we demonstrate that non-metallic…
We have studied the structural phase transition of multiferroic YMnO$_3$ from first principles. Using group-theoretical analysis and first-principles density functional calculations of the total energy and phonons, we perform a systematic…
Multiferroics where at least two primary ferroic orders are present and coupled in a single system constitute an important class of materials. They attracted special consideration as they present both intriguing fundamental physics problems…
Apart from being so far the only known binary multiferroic compound, CuO has a much higher transition temperature into the multiferroic state, 230 K, than any other known material in which the electric polarization is induced by spontaneous…
Multiferroics are materials with coexisting electric and magnetic orders that are of central importance for fundamental research and technological applications. Unfortunately, intrinsic multiferroics that operate at room temperature remain…
Density-functional calculations are carried out to investigate incommensurate magnetic structures and ferroelectric polarization in newly discovered multiferroic material MnI$_2$. The exchange interactions among local moments on Mn are…
(NH$_4$)$_2$[FeCl$_5$(H$_2$O)], a member of the family of antiferromagnetic $A_2$[Fe$X_5$(H$_2$O)] compounds ($X$ = halide ion, $A$ = alkali metal or ammonium ion) is classified as a new multiferroic material. We report the onset of…
First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…
Multiferroics are materials where two or more ferroic orders coexist owing to the interplay between spin, charge, lattice and orbital degrees of freedom. The explosive expansion of multiferroics literature in recent years demon-strates the…
Charge-order-driven ferroelectrics are an emerging class of functional materials, distinct from conventional ferroelectrics, where electron-dominated switching can occur at high frequency. Despite their promise, only a few systems…
We have successfully synthesized three quasi-2D geometrically frustrated magnetic compounds (\alpha-MCr_2O_4, M=Ca, Sr, Ba) using the spark-plasma-sintering technique. All these members of the \alpha-MCr_2O_4 family consist of the stacking…
Trirutile-type LiFe$_2$F$_6$ is a charge-ordered material with Fe$^{2+}$/Fe$^{3+}$ configuration. Here its physical properties, including magnetism, electronic structure, phase transition, and charge ordering, are studied theoretically. On…
Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic…
Antiferroelectrics are emerging as advanced functional materials and are fertile ground for unusual electric effects. For example, they enhance the recoverable energy density in energy storage applications and give rise to large…
We investigate the electronic, ferroelectric and magnetic properties of KTaO3/PbTiO3 interfaces by using conventional density functional theory (DFT) and advanced DFT such as hybrid functional HSE06. We show that doped holes in valence…
Multiferroics, showing simultaneous ordering of electrical and magnetic degrees of freedom, are remarkable materials as seen from both the academic and technological points of view. A prominent mechanism of multiferroicity is the…
Deterministically controllable multi-state polarizations in ferroelectric materials are promising for the application of next-generation non-volatile multi-state memory devices. However, the achievement of multi-state polarizations has been…