First-principles residual resistivity using a locally self-consistent multiple scattering method

Raghuraman, Vishnu; Widom, Michael; Eisenbach, Markus; Wang, Yang

doi:10.1103/physrevb.109.104204

Title: First-principles residual resistivity using a locally self-consistent multiple scattering method

Journal Article · 15 March 2024 · Physical Review. B

DOI: https://doi.org/10.1103/physrevb.109.104204 · OSTI ID:2326278

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Carnegie Mellon Univ., Pittsburgh, PA (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences (NCCS)

The locally self-consistent multiple scattering (LSMS) method can perform efficient first-principles calculations of systems with a large number of atoms. Here, in this paper, we combine the Kubo-Greenwood equation with LSMS, enabling us to calculate the first-principles residual resistivity of large systems. This has been implemented in the open-source code LSMS. We apply this method to selected pure elements and binary random alloys. The results compare well with experiment, and with values obtained from a first-principles effective medium technique (the Korringa-Kohn-Rostoker coherent potential approximation). We discuss future applications of this method to complex systems where other methods are not applicable.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2326278

Alternate ID(s):: OSTI ID: 2473907

Journal Information:: Physical Review. B, Vol. 109, Issue 10; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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75 CONDENSED MATTER PHYSICS
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Title: First-principles residual resistivity using a locally self-consistent multiple scattering method

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