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Spin relaxation, dephasing and diffusion are at the heart of spin-basedinformation technology. Accurate theoretical approaches to simulate spinlifetimes ($\tau_s$), determining how fast the spin polarization and phaseinformation will be lost, are important to the understandings of underlyingmechanism of these spin processes, and invaluable to search for promisingcandidates of spintronic materials. Recently, we develop a first-principlesreal-time density-matrix (FPDM) approach to simulate spin dynamics for generalsolid-state systems. Through the complete first-principles' descriptions oflight-matter interaction and scattering processes including electron-phonon,electronimpurity and electron-electron scatterings with self-consistentspin-orbit coupling, as well as ab initio Land'e g-factor, our method canpredict $\tau_s$ at various conditions as a function of carrier density andtemperature, under electric and magnetic fields. By employing this method, wesuccessfully reproduce experimental results of disparate materials and identifythe key factors affecting spin relaxation, dephasing, and diffusion indifferent materials. Specifically, we predict that germanene has long $\tau_s$(~100 ns at 50 K), a giant spin lifetime anisotropy and spin-valley lockingeffect under electric fields, making it advantageous for spin-valleytronicapplications. Based on our theoretical derivations and ab initio simulations,we propose a new useful electronic quantity, named spin-flip angle$\theta^{\uparrow\downarrow}$, for the understanding of spin relaxation throughintervalley spin-flip scattering processes. Our method can be further appliedto other emerging materials and extended to simulate exciton spin dynamics andsteady-state photocurrents due to photogalvanic effect.

Ab-initio predictions of spin relaxation, dephasing and diffusion in solids