相关论文: First-principles approach to lattice-mediated magn…
The linear magnetoelectric response of Cr2O3 at zero temperature is calculated from first principles by tracking the change in magnetization under a macroscopic electric field. Both the spin and the orbital contributions to the induced…
The exchange-driven contribution to the magnetoelectric susceptibility $\hat\alpha$ is formulated using a microscopic model Hamiltonian coupling the spin degrees of freedom to lattice displacements and electric field, which may be…
We develop a general and unified first-principles theory of piezoelectric and flexoelectric tensor, formulated in such a way that the tensor elements can be computed directly in the context of density-functional calculations, including…
We present the derivation and code implementation of a first-principles methodology to calculate the lattice-mediated contributions to the bulk flexoelectric tensor. The approach is based on our recent analytical long-wavelength extension…
In the absence of parity and time-reversal symmetries, insulators can exhibit magnetoelectric responses, in which applied magnetic fields induce charge polarization and, conversely, applied electric fields induce magnetization. While there…
We demonstrate that the electronic contribution to the linear magnetoelectric response, usually omitted in first-principles studies, can be comparable in magnitude to that mediated by lattice distortions, even for materials in which…
We calculate the temperature-dependent magnetoelectric response of Cr2O3 from first principles. The form of the dominant magnetoelectric coupling is determined using symmetry arguments, its strength is found using ab initio methods, and the…
Magnetoelectric (ME) materials are of fundamental interest and have been investigated for their broad potential for technological applications. The search for, and eventually the theoretical design of, materials with large ME couplings…
Materials that combine magnetic and ferroelectric properties have generated increasing interest over the last few years, due to both their diverse properties and their potential utility in new types of magnetoelectric device applications.…
Magnetic damping has a significant impact on the performance of various magnetic and spintronic devices, making it a long-standing focus of research. The strength of magnetic damping is usually quantified by the Gilbert damping constant in…
We study the polarization induced via spin-orbit interaction by a magnetic cycloidal order in orthorhombic TbMnO3 using first-principle methods. The case of magnetic spiral lying in the b-c plane is analyzed, in which the pure electronic…
Magnetoelectric responses are a fundamental characteristic of materials that break time-reversal and inversion symmetries (notably multiferroics) and, remarkably, of "topological insulators" in which those symmetries are unbroken. Previous…
We present a first-principles scheme for computing the magnetoelectric response of multiferroics. We apply our method to BiFeO3 (BFO) and related compounds in which Fe is substituted by other magnetic species. We show that under certain…
Magnetoelastic coupling, i.e., the change of crystal lattice induced by a spin order, is not only scientifically interesting, but also technically important. In this work, we propose a general microscopic model from first-principles…
The search for materials displaying a large magnetoelectric effect has occupied researchers for many decades. The rewards could include not only advanced electronics technologies, but also fundamental insights concerning the dielectric and…
We study the response of topological insulator films to strong magnetic and electric fields beyond the linear response theory. As a model, we use the three-dimensional lattice Wilson-Dirac Hamiltonian where we simultaneously introduce both…
We have carried out a first-principles theoretical study of the magnetically induced polarization in orthorhombic TbMnO3, a prototypical material in which a cycloidal spin structure generates an electric polarization via the spin-orbit…
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…
La(Fe$_x$Si$_{1-x}$)$_{13}$ and derived quaternary compounds are well-known for their giant, tunable, magneto- and barocaloric responses around a first-order paramagnetic-ferromagnetic transition near room temperature with low hysteresis.…
We demonstrate that the frozen-ion contribution to the flexoelectric coefficient is given solely in terms of the sum of third moments of the charge density distortions induced by atomic displacements, even for ferroelectric or piezoelectric…