Lauren A. Tan | Searcharxiv

arXiv2026

Strain-Tunable Spin Relaxation in Germanium from First Principles

Germanium is a leading platform for semiconductor spin qubits and spintronics. Yet its electron and hole spin dynamics remain understood primarily through phenomenological models. Here, we predict electronic transport and spin relaxation in bulk Ge entirely from first principles, combining hybrid-functional band structures with fully relativistic electron-phonon ($e$-ph) interactions. Without empirical parameters, we predict carrier mobilities, velocity-field curves, and electron and hole spin relaxation times in close agreement with experiments over 100$-$400 K. By resolving spin-flip scattering by valley and phonon mode, we identify the microscopic mechanisms governing spin relaxation and show that spin and momentum relaxation, although both mediated by $e$-ph scattering, are controlled by distinct processes. We further show that compressive biaxial strain enhances the hole spin lifetime by up to two orders of magnitude at 5% strain, through strain-induced valence-band splitting and suppressed spin mixing. This mechanism is directly relevant to Ge-on-Si devices, where strain provides a practical route to engineering long-lived hole spins for quantum technologies.

cond-mat.mtrl-sci↗

arXiv2025

Magnetotransport in Topological Materials and Nonlinear Hall Effect via First-Principles Electronic Interactions and Band Topology

Topological effects arising from the Berry curvature lead to intriguing transport signatures in quantum materials. Two such phenomena are the chiral anomaly and nonlinear Hall effect (NLHE). A unified description of these transport regimes requires a quantitative treatment of both band topology and electron scattering. Here, we show accurate predictions of the magnetoresistance in topological semimetals and NLHE in noncentrosymmetric materials by solving the Boltzmann transport equation (BTE) with electron-phonon ($e$-ph) scattering and Berry curvature computed from first principles. We apply our method to study magnetotransport in a prototypical Weyl semimetal, TaAs, and the NLHE in strained monolayer WSe$_2$, bilayer WTe$_2$ and bulk BaMnSb$_2$. In TaAs, we find a chiral contribution to the magnetoconductance which is positive and increases with magnetic field, consistent with experiments. We show that $e$-ph interactions can significantly modify the Berry curvature dipole and its dependence on temperature and Fermi level, highlighting the interplay of band topology and electronic interactions in nonlinear transport. The computed nonlinear Hall response in BaMnSb$_2$ is in agreement with experiments. By adding the Berry curvature to first-principles transport calculations, our work advances the quantitative analysis of a wide range of linear and nonlinear transport phenomena in quantum materials.

cond-mat.mtrl-sci↗