Spin-phonon relaxation from a universal ab initio density-matrix approach
Abstract
Designing new quantum materials with long-lived electron spin states urgently requires a general theoretical formalism and computational technique to reliably predict intrinsic spin relaxation times. We present a new, accurate and universal first-principles methodology based on Lindbladian dynamics of density matrices to calculate spin-phonon relaxation time of solids with arbitrary spin mixing and crystal symmetry. This method describes contributions of Elliott-Yafet and D'yakonov-Perel' mechanisms to spin relaxation for systems with and without inversion symmetry on an equal footing. We show that intrinsic spin and momentum relaxation times both decrease with increasing temperature; however, for the D'yakonov-Perel' mechanism, spin relaxation time varies inversely with extrinsic scattering time. We predict large anisotropy of spin lifetime in transition metal dichalcogenides. The excellent agreement with experiments for a broad range of materials underscores the predictive capability of our method for properties critical to quantum information science.
- Publication:
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Nature Communications
- Pub Date:
- June 2020
- DOI:
- 10.1038/s41467-020-16063-5
- arXiv:
- arXiv:1910.14198
- Bibcode:
- 2020NatCo..11.2780X
- Keywords:
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- Condensed Matter - Materials Science;
- Condensed Matter - Mesoscale and Nanoscale Physics
- E-Print:
- 12 pages, 7 figures