期刊
NATURE COMMUNICATIONS
卷 11, 期 1, 页码 -出版社
NATURE PUBLISHING GROUP
DOI: 10.1038/s41467-020-16063-5
关键词
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资金
- National Science Foundation [DMR-1760260]
- Department of Materials Science and Engineering at Rensselaer Polytechnic Institute
- Scientific Data and Computing center, a component of the Computational Science Initiative, at Brookhaven National Laboratory [DE-SC0012704]
- NSF MRI [AST 1828315]
- National Energy Research Scientific Computing Center (NERSC)
- U.S. Department of Energy Office of Science User Facility [DE-AC02-05CH11231]
- Extreme Science and Engineering Discovery Environment (XSEDE) - National Science Foundation [ACI-154856268]
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. First-principles calculations can help design and understand the behaviour of quantum technologies, but this requires the development of accurate methods to predict material properties. Here the authors present a method for calculating the spin-phonon relaxation time of general systems, a key quantity for spintronic devices.
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