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

2023/11/20 by Vishnu Raghuraman, Raghuraman, Vishnu, Markus Eisenbach +5
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Electron and X-Ray Spectroscopy Techniques #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #X-ray Diffraction in Crystallography

paper · pdf · doi:10.48550/arxiv.2311.12134

openalex publication_date 2023/11/20 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/31

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.

Related

• Calculation of resistance for weak scattering, strong scattering and insulating quasi-one dimensional systems
• First principles calculations of dynamical Born effective charges, quadrupoles and higher order terms from the charge response in large semiconducting and metallic systems
• Electron transport calculations in warm dense matter using scattering cross sections
• Improved model for the thermal conductivity of binary metallic systems
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set