Spin-phonon relaxation from a universal ab initio density-matrix approach

Xu, Junqing; Habib, Adela; Kumar, Sushant; Wu, Feng; Sundararaman, Ravishankar; Ping, Yuan

doi:10.1038/s41467-020-16063-5

Spin-phonon relaxation from a universal ab initio density-matrix approach

Journal Article · Wed Jun 03 00:00:00 EDT 2020 · Nature Communications

DOI:https://doi.org/10.1038/s41467-020-16063-5· OSTI ID:1816399

Xu, Junqing ^[1]; Habib, Adela ^[2]; Kumar, Sushant ^[2]; Wu, Feng ^[3]; Sundararaman, Ravishankar ^[2]; ^[3]

Univ. of California, Santa Cruz, CA (United States). Dept. of Chemistry and Biochemistry; OSTI
Rensselaer Polytechnic Inst., Troy, NY (United States). Dept. of Materials Science and Engineering
Univ. of California, Santa Cruz, CA (United States). Dept. of Chemistry and Biochemistry

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.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Lab. (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division

Grant/Contract Number:: AC02-05CH11231; SC0012704

OSTI ID:: 1816399

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 11; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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