相关论文: Computation of intrinsic spin Hall conductivities …
The intrinsic anomalous Hall effect in ferromagnets depends on subtle spin-orbit-induced effects in the electronic structure, and recent ab-initio studies found that it was necessary to sample the Brillouin zone at millions of k-points to…
\textit{Ab-initio} calculation of intrinsic spin Hall conductivity (SHC) generally requires a strict convergence criterion and a dense k-point mesh to sample the Brillouin zone, making its convergence challenging and time-consuming. Here we…
We present an efficient first-principles approach for calculating Fermi surface averages and spectral properties of solids, and use it to compute the low-field Hall coefficient of several cubic metals and the magnetic circular dichroism of…
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…
Wannier interpolation is a powerful tool for performing Brillouin zone integrals over dense grids of $\mathbf{k}$ points, which are essential to evaluate such quantities as the intrinsic anomalous Hall conductivity or Boltzmann transport…
While the intrinsic anomalous Hall conductivity is normally written in terms of an integral of the electronic Berry curvature over the occupied portions of the Brillouin zone, Haldane has recently pointed out that this quantity (or more…
The position operator in a Bloch representation acquires a gauge correction in the momentum space on top of the canonical position, which is called the anomalous position. We show that the anomalous position is generally orbital-dependent…
We present a numerical implementation, based on Wannier interpolation, of a Kubo-Greenwood formalism for computing the spatially dispersive optical conductivity in crystals at first order in the wave vector of light. This approach is more…
We formulate a first-principles approach for calculating the topological Hall effect (THE) in magnets with noncollinear nanoscale spin textures. We employ a modeling method to determine the effective magnetic field induced by the spin…
The intrinsic spin Hall conductivity of typical topological insulators Sb$_2$Se$_3$, Sb$_2$Te$_3$, Bi$_2$Se$_3$, and Bi$_2$Te$_3$ in the bulk form, is calculated from first-principles by using density functional theory and the linear…
The spin Hall (SH) effect is widely understood as a phenomoenon in which spin current flows perpendicular to an electric field. In the presence of a spin-orbit coupling, however, spin current is ambiguous, and the SH conductivity depends on…
We present an automatic, high-order accurate, and adaptive Brillouin zone integration algorithm for the calculation of the optical conductivity with a non-zero but small broadening factor $\eta$, focusing on the case in which a Hamiltonian…
Maximally localized Wannier functions use the gauge freedom of Bloch wavefunctions to define the optimally smooth subspace with matrix elements that depend smoothly on crystal momentum. The associated Wannier functions are real-space…
The momentum-space derivatives of Bloch wavefunctions are essential for studying quantum geometry and the equilibrium and response properties of solids. In practical first-principles calculations, these derivatives are obtained via Wannier…
Intrinsic spin Hall conductivities are calculated for strong spin-orbit Bi$_{1-x}$Sb$_x$ semimetals, from the Kubo formula and using Berry curvatures evaluated throughout the Brillouin zone from a tight-binding Hamiltonian. Nearly-crossing…
We present a robust algorithm that computes (maximally localized) Wannier functions (WFs) without the need of providing an initial guess. Instead, a suitable starting point is constructed automatically from so-called local orbitals which…
We present a computational scheme to study spin excitations in magnetic materials from first principles. The central quantity is the transverse spin susceptibility, from which the complete excitation spectrum, including single-particle…
Spin Hall effect in metallic Pt is studied with first-principles relativistic band calculations. It is found that intrinsic spin Hall conductivity (SHC) is as large as $\sim 2000 (\hbar/e)(\Omega {\rm cm})^{-1}$ at low temperature, and…
Spin Hall effect (SHE) is the generation of spin current due to an electric field, and has been observed in a variety of materials. The analogous spin Hall current can be induced by chemical potential and temperature gradient, both of which…
We consider intrinsic contributions to the spin Hall and spin Nernst effects in a bilayer graphene. The relevant electronic spectrum is obtained from the tight binding Hamiltonian, which also includes the intrinsic spin-orbit interaction.…