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

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), ${\mathrm{Ni}}_{80}{\mathrm{Fe}}_{20}$. 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.