Abstract
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.
Original language | English |
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Article number | 104204 |
Journal | Physical Review B |
Volume | 109 |
Issue number | 10 |
DOIs | |
State | Published - Mar 1 2024 |
Funding
This work was supported by NSF under Grant No. DMR-2103958. This research also used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. This research was supported in part by an appointment to the Oak Ridge National Laboratory GRO Program, sponsored by the U.S. Department of Energy and administered by the Oak Ridge Institute for Science and Education. The authors would like to thank D. Nicholson for providing helpful comments.