Elliott-Yafet Spin-Phonon Relaxation Times from First Principles

TL;DR

This paper introduces a first-principles method to calculate phonon-limited spin relaxation times via the Elliott-Yafet mechanism, accurately predicting relaxation times in silicon and diamond across various temperatures.

Contribution

It develops a novel computational approach combining relativistic electron-phonon interactions with spin analysis, enabling precise predictions of spin relaxation times in materials with inversion symmetry.

Findings

Computed silicon spin relaxation times match experimental data between 50-300 K.

Predicted diamond spin relaxation times are 540 μs at 77 K and 2.3 μs at 300 K.

Analyzed phonon and valley contributions to spin relaxation.

Abstract

We present a first-principles approach for computing the phonon-limited $T_1$ spin relaxation time due to the Elliot-Yafet mechanism. Our scheme combines fully-relativistic spin-flip electron-phonon interactions with an approach to compute the effective spin of band electrons in materials with inversion symmetry. We apply our method to silicon and diamond, for which we compute the temperature dependence of the spin relaxation times and analyze the contributions to spin relaxation from different phonons and valley processes. The computed spin relaxation times in silicon are in excellent agreement with experiment in the 50$-$300 K temperature range. In diamond, we predict intrinsic spin relaxation times of 540 $\mu$s at 77 K and 2.3 $\mu$s at 300 K. Our work enables precise predictions of spin-phonon relaxation times in a wide range of materials, providing microscopic insight into spin relaxation and guiding the development of spin-based quantum technologies.