Calculations of spin-disorder resistivity from first principles

A.L. Wysocki, University of Nebraska - Lincoln
Kirill D. Belashchenko , University of Nebraska-Lincoln
Julian P. Velev, University of Nebraska-Lincoln
M. van Schilfgaarde, Arizona State University, Tempe, Arizona

Document Type Article

Published in JOURNAL OF APPLIED PHYSICS 101, 09G506 2007. © 2007 American Institute of Physics. Used by permission.

Abstract

Spin-disorder resistivity of Fe and Ni is studied using the noncollinear density functional theory. The Landauer conductance is averaged over random disorder configurations and fitted to Ohm’s law. The distribution function is approximated by the mean-field theory. The dependence of spin-disorder resistivity on magnetization in Fe is found to be in excellent agreement with the results for the isotropic s-d model. In the fully disordered state, spin-disorder resistivity for Fe is close to experiment, while for fcc Ni it exceeds the experimental value by a factor of 2.3. This result indicates strong magnetic short-range order in Ni at the Curie temperature.