相关论文: First-principles microscopic model of exchange-dri…
We present a first-principles scheme for the computation of the magnetoelectric response of magnetic insulators. The method focuses on the lattice-mediated part of the magnetic response to an electric field, which we argue can be expected…
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…
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…
The magnetic susceptibility of the one-dimensional Hubbard model with open boundary conditions at arbitrary filling is obtained from field theory at low temperatures and small magnetic fields, including leading and next-leading orders.…
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…
We compute the magnetic susceptibility and specific heat of the spin-1/2 Heisenberg model on the kagome lattice with high-temperature expansions and exact diagonalizations. We compare the results with the experimental data on ZnCu3(OH)6Cl2…
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…
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 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…
We present a technique to map an electronic model with local interactions (a generalized multi-orbital Hubbard model) onto an effective model of interacting classical spins, by requiring that the thermodynamic potentials associated to spin…
Magnetic materials are typically described in terms of the Heisenberg model, which provides an accurate account of thermodynamic properties when combined with first principles calculations. This approach is usually based on an energy…
We study the magnetic orbital response of a system of N interacting electrons confined in a two-dimensional geometry and subjected to a perpendicular magnetic field in the finite temperature Hartree-Fock approximation. The electron-electron…
We consider the extended Hubbard model and introduce a corresponding Heisenberg-like problem written in terms of spin operators. The derived formalism is reminiscent of Anderson's idea of the effective exchange interaction and takes into…
The structural and magnetic properties of functional Ni-Mn-Z (Z = Ga, In, Sn) Heusler alloys are studied by first-principles and Monte Carlo methods. The \textit{ab initio} calculations give a basic understanding of the underlying physics…
Magnetoelasticity plays a crucial role in numerous magnetic phenomena, including magnetocalorics, magnon excitation via acoustic waves, and ultrafast demagnetization/Einstein-de Haas effect. Despite a long-standing discussion on…
We consider the exchange couplings present in an effective Hamiltonian of $\alpha$-RuCl$_3$, known as the K-$\Gamma$ model. This material has a honeycomb lattice, and is expected to be a representative of the Kitaev materials (which can…
A model Hamiltonian representing the Cu spins in La$_2$CuO$_4$ in its low-temperature body-centred orthorhombic phase, that includes both spin-orbit generated Dzyaloshinskii-Moriya interactions and interplanar exchange, is examined within…
We merge advanced ab initio schemes (standard density functional theory, hybrid functionals and the GW approximation) with model Hamiltonian approaches (tight-binding and Heisenberg Hamiltonian) to study the evolution of the electronic,…
In this study, we use Hubbard-Corrected density functional theory (DFT+$U$) to derive spin model Hamiltonians consisting of Heisenberg exchange interactions up to the fourth nearest neighbors and bi-quadratic interactions. We map the…
Spin-only descriptions of the half-filled one-band Hubbard model are relevant for a wide range of Mott insulators. In addition to the usual Heisenberg exchange, many new types of interactions, including ring exchange, appear in the…