Predicting and understanding diffusion lengths and lifetimes in solids via a many-body \textit{ab initio} method: The role of coupled dynamics

Abstract

We present an \textit{ab initio} method of diffusion, relaxation and dephasing processes of arbitrary observables, and corresponding diffusion lengths and lifetimes in solids. The method is based on linearized density-matrix master equation, with quantum treatment of electron scattering processes. It enables clear \textit{ab initio} descriptions of long lifetimes and diffusion lengths using approximate formulas at different levels, such as Dyakonov-Perel and drift-diffusion relations for spin decay and those beyond with coupled dynamics. Our results of graphene-hBN show that the coupling between dynamical processes can significantly affect spin diffusion and relaxation. Our method provides a transparent and powerful tool for predicting and understanding diffusion and relaxation.

7 pages, 3 figures

References in corpus (25)

• Spintronics: Fundamentals and applications
• Van der Waals heterostructures for spintronics and opto-spintronics
• Spin dynamics in semiconductors
• Colloquium: Spintronics in graphene and other two-dimensional materials
• JDFTx: software for joint density-functional theory
• Giant Spin Lifetime Anisotropy in Graphene Induced by Proximity Effects
• Controlling spin relaxation in hexagonal BN-encapsulated graphene with a transverse electric field
• Imaging spin flows in semiconductors subject to electric, magnetic, and strain fields
• Quantum Kinetic Theory of the Chiral Anomaly
• Long valley lifetime of free carriers in monolayer WSe2
• Theory of spin loss at metallic interfaces
• Spin-phonon relaxation from a universal \emph{ab initio} density-matrix approach
• Valley relaxation of resident electrons and holes in a monolayer semiconductor: Dependence on carrier density and the role of substrate-induced disorder
• Unveiling valley lifetimes of free charge carriers in monolayer WSe${}_2$
• Dyakonov-Perel-like Orbital and Spin Relaxations in Centrosymmetric Systems
• Ab initio Ultrafast Spin Dynamics in Solids
• Low-symmetry topological materials for large charge-to-spin interconversion: The case of transition metal dichalcogenide monolayers
• Spin-flip diffusion length in 5d transition metal elements: a first-principles benchmark
• Detection of thermodynamic "valley noise" in monolayer semiconductors: access to intrinsic valley relaxation timescales
• Suppression of Dyakonov-Perel Spin Relaxation in high mobility n-GaAs
• Spin oscillations in transient diffusion of a spin pulse in n-type semiconductor quantum wells
• Electric fields and substrates dramatically accelerate spin relaxation in graphene
• Predicting Phonon-Induced Spin Decoherence from First Principles: Colossal Spin Renormalization in Condensed Matter
• Ab initio modelling of spin relaxation lengths in disordered graphene nanoribbons†
• Efficient calculation of the Green's function in scattering region for electron-transport simulations