Ji Feng

We develop a fully first-principles approach for spin dynamics based on density functional perturbation theory. We demonstrate that the magnon wavefunction can be expressed by a set of electronic wavefunctions obtained from the decomposition of magnon density profile, enabling the direct calculation of magnonic quantities including Berry curvature and Chern number. As a concrete example, we show that monolayer CrI$_3$ can host topological magnons driven by spin-orbit coupling. Our model-free approach paves the way for the comprehensive studies of magnons in real materials.

Nonlinear photogalvanic effects in two-dimensional materials, particularly the nonlinear circular photocurrents (NCPs) that belong to the helicity-dependent spin photocurrents, have sparked enormous research interest. Although notable progress has been witnessed, the underling origin of NCPs remains elusive. Here, we present systematic photocurrent characteristics, symmetry analysis and theoretical calculations to uncover the physical origin of NCPs in MoS_{2}, a prototypical 2D semiconductor. Our results show that the NCP responses in 2D semiconductor MoS_{2} result from the circular photon drag effect (CPDE), rather than the generally believed circular photogalvanic effect. Furthermore, we demonstrate that the NCPs are highly tunable with electrostatic doping and increase progressively with MoS_{2} thickness, evidencing the interlayer constructive nature of CPDE responses. Our Letter unravels the critical role of the previously overlooked CPDE contribution to NCPs, revolutionizing previous understanding and thus providing deep insights into further fundamental studies and technological advances in nonlinear photovoltaic and opto-spintronic devices.

A recursive extension of the hybrid tetrahedron method for Brillouin-zone integration is proposed, allowing iterative tetrahedron refinement and significantly reducing the error from the linear tetrahedron method. The Brillouin-zone integral is expressed as a weighted sum on the initial grid, with integral weights collected recursively from the finest grid. Our method is capable of simultaneously handling multiple singularities in the integrand and thus may provide practical solutions to various Brillouin-zone integral tasks encountered in realistic calculations, including the computation of response and spectral function with superior sampling convergence. We demonstrate its effectiveness through numerical calculations of the density response functions of two model Hamiltonians and one real material system, the face-centered cubic cobalt.