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Ab initio ultrafast spin dynamics in solids

Junqing Xu, Adela Habib, Ravishankar Sundararaman, and Yuan Ping
Phys. Rev. B 104, 184418 – Published 17 November 2021
Physics logo See synopsis: A Universal Model of Spin Relaxation
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Abstract

Spin relaxation and decoherence is at the heart of spintronics and spin-based quantum information science. Currently, theoretical approaches that can accurately predict spin relaxation of general solids including necessary scattering pathways and are capable of nanosecond to millisecond simulation time are urgently needed. We present a first-principles real-time density-matrix approach based on Lindblad dynamics to simulate ultrafast spin dynamics for general solid-state systems. Through the complete first-principles descriptions of pump, probe, and scattering processes including electron-phonon, electron-impurity, and electron-electron scatterings with self-consistent electronic spin-orbit couplings, our method can directly simulate the ultrafast pump-probe measurements for coupled spin and electron dynamics over nanoseconds at any temperatures and doping levels. We first apply this method to a prototypical system GaAs and obtain excellent agreement with experiments. We found that the relative contributions of different scattering mechanisms and phonon modes differ considerably between spin and carrier relaxation processes. In sharp contrast to previous work based on model Hamiltonians, we point out that the electron-electron scattering is negligible at room temperature but becomes dominant at low temperatures for spin relaxation in n-type GaAs. We further examine ultrafast dynamics in novel spin-valleytronic materials: monolayer and bilayer WSe2 with realistic defects. We find that spin relaxation is highly sensitive to local symmetry and chemical bonds around defects. For the bilayer WSe2, we identify the scattering pathways in ultrafast dynamics and determine relevant dynamical properties, essential to its utilization of unique spin-valley-layer locking effects. Our work provides a predictive computational platform for spin dynamics in solids, which has potential for designing new materials ideal for spintronics and quantum information technology.

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  • Received 6 January 2021
  • Accepted 7 October 2021

DOI:https://doi.org/10.1103/PhysRevB.104.184418

©2021 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied PhysicsQuantum Information, Science & Technology

synopsis

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A Universal Model of Spin Relaxation

Published 17 November 2021

A first-principles theory predicts nonequilibrium spin dynamics, including various quantum scatterings for general solid materials.

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Authors & Affiliations

Junqing Xu1,*, Adela Habib2,*, Ravishankar Sundararaman3,†, and Yuan Ping1,‡

  • 1Department of Chemistry and Biochemistry, University of California, Santa Cruz, California 95064, USA
  • 2Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute, 110 8th Street, Troy, New York 12180, USA
  • 3Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, 110 8th Street, Troy, New York 12180, USA

  • *These authors contributed equally to this work.
  • sundar@rpi.edu
  • yuanping@ucsc.edu

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Issue

Vol. 104, Iss. 18 — 1 November 2021

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