Calculating the transport properties of magnetic materials from first principles including thermal and alloy disorder, noncollinearity, and spin-orbit coupling

Anton A. Starikov, Yi Liu, Zhe Yuan, and Paul J. Kelly
Phys. Rev. B 97, 214415 – Published 13 June 2018

Abstract

A density functional theory based two-terminal scattering formalism that includes spin-orbit coupling and spin noncollinearity is described. An implementation using tight-binding muffin-tin orbitals combined with extensive use of sparse matrix techniques allows a wide variety of inhomogeneous structures to be flexibly modelled with various types of disorder including temperature induced lattice and spin disorder. The methodology is illustrated with calculations of the temperature dependent resistivity and magnetization damping for the important substitutional disordered magnetic alloy permalloy (Py), Ni80Fe20. Comparison of calculated results with recent experimental measurements of the damping (including its temperature dependence) indicates that the scattering approach captures the most important contributions to this important property.

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  • Received 20 February 2018
  • Revised 24 May 2018

DOI:https://doi.org/10.1103/PhysRevB.97.214415

©2018 American Physical Society

Physics Subject Headings (PhySH)

  1. Research Areas
Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Anton A. Starikov, Yi Liu*, Zhe Yuan, and Paul J. Kelly

  • Faculty of Science and Technology and MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands

  • *Present address: The Center for Advanced Quantum Studies and Department of Physics, Beijing Normal University, 100875 Beijing, China.
  • Corresponding author: zyuan@bnu.edu.cn
  • Corresponding author: P.J.Kelly@utwente.nl

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Issue

Vol. 97, Iss. 21 — 1 June 2018

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