We report on first-principles calculations of the side-jump contribution to the anomalous Hall conductivity (AHC) directly from the electronic structure of a perfect crystal. We implemented our approach for a short-range scattering disorder model within the density functional theory and computed the full scattering-independent AHC in elemental bcc Fe, hcp Co, fcc Ni, and L10 FePd and FePt alloys. The full AHC thus calculated agrees systematically with experiment to a degree unattainable so far, correctly capturing the previously missing elements of side-jump contributions, hence paving the way to a truly predictive theory of the anomalous Hall effect and turning it from a characterization tool to a probing tool of multi-band complex electronic band structures.

We predict the occurrence of a novel type of atomic-scale spin lattice in an Fe monolayer on the Ir(001) surface. Based on density functional theory calculations we parametrize a spin Hamiltonian and solve it numerically using Monte Carlo simulations. We find the stabilization of a three-dimensional spin structure arranged on a (3 × 3) lattice. Despite an almost vanishing total spin magnetization we predict the emergence of orbital magnetization and large anomalous Hall effect, to which there is a significant topological contribution purely due to the real space spin texture at the surface.

Using the full-potential linearized augmented plane-wave method within the density functional theory, we compute all contributions to the scattering independent part of the thermoelectric conductivity tensorα, namely the intrinsic contributionα ic and the side-jump contributionα sj . For the ferromagnetic materials bcc Fe, hcp Co, fcc Ni and L10 ordered alloys FePd and FePt, our investigations of the energy and temperature dependence of the intrinsic and side-jump contributions show that they are both of equal importance. Overall, our calculations are able to correctly reproduce the order of magnitude and sign of the experimentally measured signal, suggesting that the scattering independent part plays an important role in the anomalous Nernst effect of ferromagnets.

The anomalous Hall effect in ultra-thin {Co 0.3 nm /Pd 0.5 nm } n multilayers has been investigated recently with respect to surface and interface contributions [Guo et al., Phys. Rev. B 86, 104433 (2012)]. In this work, we observe a Co thickness and temperature dependent sign change also for {Co 0.20-0.55 nm /Pd 1.5nm or 1.8 nm } 9x multilayers, e.g., in layer stacks with considerably thicker Pd layers and hence lower resistivity. The thickness dependent behavior can be reproduced by ab initio calculations of the Hall conductivity, for which only interfacial and bulk contributions play a role. V