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DOE OSTI · 2326278

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

Raghuraman, Vishnu·Widom, Michael·Eisenbach, Markus·Wang, Yang
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Abstract

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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75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITYKorringa-Kohn-Rostoker methoddensity functional theorydisordered alloyselectrical conductivitylinear response theory

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Raghuraman, Vishnu, Widom, Michael, Eisenbach, Markus, Wang, Yang. 2024-03-15. First-principles residual resistivity using a locally self-consistent multiple scattering method. https://doi.org/10.1103/physrevb.109.104204

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