Fermi-surface calculation of the anomalous Hall conductivity

TL;DR

This paper introduces an ab-initio method to compute the anomalous Hall conductivity efficiently by converting the integral over the Fermi sea into a Fermi-surface integral using Wannier functions and Berry phase calculations.

Contribution

It presents a novel Fermi-surface based approach for calculating anomalous Hall conductivity from first principles, improving computational efficiency.

Findings

Method successfully applied to Fe, Co, and Ni.

Efficient Fermi-surface integral reduces computational cost.

Accurate Berry phase calculations on Fermi surface loops.

Abstract

While the intrinsic anomalous Hall conductivity is normally written in terms of an integral of the electronic Berry curvature over the occupied portions of the Brillouin zone, Haldane has recently pointed out that this quantity (or more precisely, its ``non-quantized part'') may alternatively be expressed as a Fermi-surface property. Here we present an {\it ab-initio} approach for computing the anomalous Hall conductivity that takes advantage of this observation by converting the integral over the Fermi sea into a more efficient integral on the Fermi surface only. First, a conventional electronic-structure calculation is performed with spin-orbit interaction included. Maximally-localized Wannier functions are then constructed by a post-processing step in order to convert the {\it ab-initio} electronic structure around the Fermi level into a tight-binding-like form. Working in the Wannier representation, the Brillouin zone is sampled on a large number of equally spaced parallel slices oriented normal to the total magnetization. On each slice, we find the intersections of the Fermi-surface sheets with the slice by standard contour methods, organize these into a set of closed loops, and compute the Berry phases of the Bloch states as they are transported around these loops. The anomalous Hall conductivity is proportional to the sum of the Berry phases of all the loops on all the slices. Illustrative calculations are performed for Fe, Co and Ni.