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Ab initioelectronic relaxation times and transport in noble metals

Mustafa, Jamal I. and Bernardi, Marco and Neaton, Jeffrey B. and Louie, Steven G. (2016) Ab initioelectronic relaxation times and transport in noble metals. Physical Review B, 94 (15). Art. No. 155105. ISSN 2469-9950. http://resolver.caltech.edu/CaltechAUTHORS:20161104-090153350

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Abstract

Relaxation times employed to study electron transport in metals are typically taken to be constants and obtained empirically. Here, we use fully ab initio calculations to compute the electron-phonon relaxation times of Cu, Ag, and Au and find that they vary significantly on the Fermi surface, with values from ∼15 to 45 fs that are correlated with the Fermi surface topology. We compute room-temperature resistivities in excellent agreement with experiment by combining GW quasiparticle band structures, Wannier-interpolated band velocities, and ab initio relaxation times. We introduce an importance sampling scheme to speed up the convergence of resistivity and transport calculations.


Item Type:Article
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URLURL TypeDescription
http://dx.doi.org/10.1103/PhysRevB.94.155105DOIArticle
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.155105PublisherArticle
Additional Information:© 2016 American Physical Society. Received 24 December 2015; published 5 October 2016. This research was supported by the Theory of Materials Program at the Lawrence Berkeley National Laboratory through the Office of Basic Energy Sciences, U.S. Department of Energy, under Contract No. DE-AC02-05CH11231, which provided the GW calculations and scattering rate simulations, and by the National Science Foundation under Grant No. DMR-1508412, which provided for basic theory and electron-phonon coupling matrix element calculations. Work at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, and by the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. J.I.M. and M.B. contributed equally to this work.
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)DE-AC02-05CH11231
NSFDMR-1508412
Record Number:CaltechAUTHORS:20161104-090153350
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20161104-090153350
Official Citation:Ab initio electronic relaxation times and transport in noble metals Jamal I. Mustafa, Marco Bernardi, Jeffrey B. Neaton, and Steven G. Louie Phys. Rev. B 94, 155105
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:71734
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:04 Nov 2016 16:18
Last Modified:04 Nov 2016 16:18

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