11 papers
Strain engineering of ultrafast magnetism in the room-temperature vdW ferromagnet Fe3GaTe2
Fan Fei, Yangchen He, Wuzhang Fang +6
Controlling ultrafast magnetic dynamics is critical to understanding nonequilibrium spin interactions and advancing high-speed spintronics. However, a lack of efficient in situ tun…
Open-quantum-system theory of non-Markovian electron-phonon dynamics
Gabriele Riva, Jacopo Simoni, Yuan Ping
We present a non-Markovian open-quantum-system formalism for nonequilibrium electron-phonon dynamics: a closed set of five coupled equations of motion, derived directly from the de…
Photogalvanic currents from first-principles real-time density-matrix dynamics
Junting Yu, Andrew Grieder, Jacopo Simoni +3
The photogalvanic effect is the generation of a second-order direct current by illumination of a non-centrosymmetric material. In this work, we develop a first-principles real-time…
SHarmonic: A fast and accurate implementation of spherical harmonics for electronic-structure calculations
Xavier Andrade, Jacopo Simoni, Yuan Ping +2
The authors present SHarmonic, a new implementation of the spherical harmonics targeted for electronic-structure calculations. Their approach is to use explicit formulas for the ha…
Chirality-Induced Spin Selectivity: Nonlinear Spin Response from Electron-Phonon Scattering
Mayank Gupta, Andrew Grieder, Mayada Fadel +4
Chirality-induced spin selectivity (CISS) generates spin-polarized currents in nonmagnetic materials from structural chirality alone, yet its microscopic origin remains debated. Us…
Spin non-Collinear Real-Time Time-Dependent Density-Functional Theory and Implementation in the Modern GPU-Accelerated INQ code
Jacopo Simoni, Xavier Andrade, Wuzhang Fang +4
Time-dependent density functional theory (TDDFT) is a theory that describes the time evolution of quantum mechanical many-electron systems under the influence of external time-depe…
Phonon-Assisted Radiative Lifetimes and Exciton Dynamics from First Principles
Chunhao Guo, Gabriele Riva, Jacopo Simoni +2
Exciton-phonon interactions play a fundamental role in phonon-assisted radiative recombination and exciton dynamics in solids. In this work, we present a first-principles framework…
First-principles open quantum dynamics for solids based on density-matrix formalism
Jacopo Simoni, Gabriele Riva, Yuan Ping
The theoretical description of materials' properties driven out of equilibrium has important consequences in various fields such as semiconductor spintronics, nonlinear optics, con…
Efficient method for calculating magnon-phonon coupling from first principles
Wuzhang Fang, Jacopo Simoni, Yuan Ping
Linear magnon-phonon coupling hybridizes magnon and phonon bands at the same energy and momentum, resulting in an anticrossing signature.This hybrid quasiparticle benefits from a l…
Spin Dynamics in Hybrid Halide Perovskites -- Effect of Dynamical and Permanent Symmetry Breaking
Kejun Li, Junqing Xu, Uyen N. Huynh +7
The hybrid organic-inorganic halide perovskite (HOIP), for example MAPbBr3, exhibits extended spin lifetime and apparent spin lifetime anisotropy in experiments. The underlying mec…
Spin Relaxation and Diffusion in Monolayer 1T'-WTe from First-Principles
Junqing Xu, Hiroyuki Takenaka, Andrew Grieder +3
Understanding spin relaxation in topological systems such as quantum spin-hall (QSH) insulator is critical for realizing coherent transport at high temperature. WTe, known as…