First principles residual resistivity using locally self-consistent multiple scattering method
Materials Science
2023-11-22 v1
Abstract
The locally self-consistent multiple scattering (LSMS) method can perform efficient first-principles calculations of systems with large number of atoms. In this work, we combine the Kubo-Greenwood equation with LSMS, enabling us to calculate 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 (KKR-CPA). We discuss future applications of this method to complex systems where other methods are not applicable.
Keywords
Cite
@article{arxiv.2311.12134,
title = {First principles residual resistivity using locally self-consistent multiple scattering method},
author = {Vishnu Raghuraman and Markus Eisenbach and Michael Widom and Yang Wang},
journal= {arXiv preprint arXiv:2311.12134},
year = {2023}
}
Comments
16 pages, 5 figures