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Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids

Christian Carbogno, Rampi Ramprasad, and Matthias Scheffler
Phys. Rev. Lett. 118, 175901 – Published 28 April 2017
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Abstract

We herein present a first-principles formulation of the Green-Kubo method that allows the accurate assessment of the phonon thermal conductivity of solid semiconductors and insulators in equilibrium ab initio molecular dynamics calculations. Using the virial for the nuclei, we propose a unique ab initio definition of the heat flux. Accurate size and time convergence are achieved within moderate computational effort by a robust, asymptotically exact extrapolation scheme. We demonstrate the capabilities of the technique by investigating the thermal conductivity of extreme high and low heat conducting materials, namely, Si (diamond structure) and tetragonal ZrO2.

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  • Received 30 May 2016

DOI:https://doi.org/10.1103/PhysRevLett.118.175901

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.

Published by the American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Christian Carbogno1, Rampi Ramprasad2, and Matthias Scheffler1,3,4

  • 1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany
  • 2University of Connecticut, 97 North Eagleville Road, Storrs, Connecticut 06269, USA
  • 3Department of Chemistry and Biochemistry, University of California at Santa Barbara, Santa Barbara, California 93106, USA
  • 4Materials Department, University of California at Santa Barbara, Santa Barbara, California 93106, USA

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Issue

Vol. 118, Iss. 17 — 28 April 2017

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