相关论文: The challenge of unravelling magnetic properties i…
Alloys with a first-order magnetic transition are central to solid-state refrigeration technology, sensors and actuators, or spintronic devices. The discontinuous nature of the transition in these materials is a consequence of the coupling…
Inelastic neutron scattering measurements demonstrate that the magnetic interactions in antiferromagnetic LaFeAsO are two-dimensional. Spin wave velocities within the Fe layer and the magnitude of the spin gap are similar to the…
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.…
First-principles calculation of nonlinear magneto-optical effects has become an indispensable tool to reveal the geometric and topological nature of electronic states and to understand light-matter interactions. While intriguingly rich…
First-principles calculations, in combination with the four-state energy mapping method, are performed to extract the magnetic interaction parameters of multiferroic BiFeO$_3$. Such parameters include the symmetric exchange (SE) couplings…
We investigated the reliability and applicability of so-called magnetic force linear response method to calculate spin-spin interaction strengths from first-principles. We examined the dependence on the numerical parameters including the…
A number of intriguing properties emerge upon the formation of the epitaxial interface between the insulating oxides LaAlO3 and SrTiO3. These properties, which include a quasi two-dimensional conducting electron gas, low temperature…
The effect of orbital degrees of freedom on the exchange interactions in the spin-1 quasi-one-dimensional antiferromagnet CaV2O4 is systematically studied. For this purpose a realistic low-energy model with the parameters derived from the…
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…
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…
The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative…
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 present details of our effective computational methods based on the real-space finite-difference formalism to elucidate electronic and magnetic properties of the two-dimensional (2D) materials within the framework of the density…
By using variational Monte Carlo method, we examine an effective low-energy model for LaFeAsO derived from an ab initio downfolding scheme. We show that quantum and many-body fluctuations near a quantum critical point largely reduce the…
We propose an approach for exploring magnetic structures by using Liechtenstein's method for exchange couplings from the results of first-principles calculations. Our method enables efficient and accurate exploration of stable magnetic…
Magnetic exchange interactions govern the macroscopic magnetic behavior of solids and underpin both fundamental spin phenomena and emerging technologies. The accurate and efficient determination of these interactions is therefore critical…
Despite its great technological importance, the magnetoelectric (ME) couplings in \BF are barely understood. By using a first-principles approach, we uncover the {\it dynamic} ME couplings of the long-range spin-cycloid in BiFeO$_3$. Based…
We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self energy. The analog of…
Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet, modeling these accurately in transition-metal compounds remains…
Using state-of-the-art first-principles calculations we have elucidated the complex magnetic and structural dependence of LaOFeAs upon doping. Our key findings are that (i) doping results in an orthorhombic ground state and (ii) there is a…