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

Vishnu Raghuraman

doi:10.1103/PhysRevB.109.104204

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

2024-03-15

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DOI：10.1103/PhysRevB.109.104204

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The locally self -consistent multiple scattering (LSMS) method can perform efficient first -principles calculations of systems with a large number of atoms. 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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First-principles residual resistivity using a locally self-consistent multiple scattering method

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