相关论文: First-principles calculation of the bulk magnetoel…
Localized Wannier functions provide an efficient and intuitive framework to compute electric polarization from first-principles. They can also be used to represent the electronic systems at fixed electric field and to determine dielectric…
We develop the formalism of the macroscopic monopolization -- that is the monopole moment per unit volume -- in periodic solids, and discuss its relationship to the diagonal magnetoelectric effect. For the series of lithium transition metal…
Ab-initio calculation of magnetocrystalline anisotropy energy (MCAE) often requires a strict convergence criterion and a dense k-point mesh to sample the Brillouin zone, making its convergence problematic and time-consuming. The force…
Condensed matter physics is often concerned with determining the response of a solid to an external stimulus. This paper revisits and extends the microscopic formalism for calculating response coefficients -- here referred to as…
We describe a method to calculate the electronic properties of an insulator under an applied electric field. It is based on the minimization of an electric enthalpy functional with respect to the orbitals, which behave as Wannier functions…
We present a first-principles scheme that allows the orbital magnetization of a magnetic crystal to be evaluated accurately and efficiently even in the presence of complex Fermi surfaces. Starting from an initial electronic-structure…
Type-II multiferroics, in which the magnetic order breaks inversion symmetry, are appealing for both fundamental and applied research due their intrinsic coupling between magnetic and electrical orders. Using first-principles calculations…
The double exchange (DE) model is systematically applied for studying the coupling between ferroelectric (FE) and magnetic orders in several prototypical types of multiferroic manganites. The model was constructed for the magnetically…
Magnetization dynamics in magnetic materials are well described by the modified semiclassical Landau-Lifshitz-Gilbert (LLG) equation, which includes the magnetic damping $\alpha$ and the magnetic moment of inertia $\mathrm{I}$ tensors as…
Working in the Wannier representation, we derive an expression for the orbital magnetization of a periodic insulator. The magnetization is shown to be comprised of two contributions, an obvious one associated with the internal circulation…
We compare three distinct computational approaches based on first-principles calculations within density functional theory to explore the magnetic exchange and the Dzyaloshinskii-Moriya interactions (DMI) of a Co monolayer on Pt(111),…
We study the fractionally quantized $Z_N$ Berry phase, $\gamma_N=0, {2\pi \over N}, {4\pi \over N},\ldots, {2(N-1)\pi \over N}$, to characterize local $N$-mer spin structures at magnetization plateaux in spin-1/2 Heisenberg multimer…
In this paper, we investigate in general how thermodynamic quantities such as the polarization, magnetization and the magneto-electric tensor are affected by the boundaries. We show that when the calculation with periodic boundary…
We report on experimental evidence of the Berry phase accumulated by the charge carrier wave function in single-domain nanowires made from a (Ga,Mn)(As,P) diluted ferromagnetic semiconductor layer. Its signature on the mesoscopic transport…
Recent theoretical advances have established that the electric polarization in an insulating crystal can be viewed as a multivalued quantity that is determined by certain Berry phases associated with the occupied Bloch bands. The…
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…
We present a first-principles method based on density functional theory and many-body perturbation theory for computing spin excitations in magnetic systems with noncollinear spin textures. Traditionally, the study of magnetic excitations…
The state-of-the-art theoretical description of magnetic materials relies on solving effective Heisenberg spin problems or their generalizations to relativistic or multi-spin-interaction cases that explicitly assume the presence of local…
We develop the theory and practical expressions for the full quantum-mechanical distribution of the intrinsic macroscopic polarization of an insulator in terms of the ground state wavefunction. The central quantity is a cumulant generating…
We present a simple methodology to compute the spontaneous volume magnetostriction with first-principles calculations on the basis of the magnetoelastic energy. This method makes use of deformations of the unit cell only at the…