Using the Kubo formalism we derived expressions and implemented the method for calculating the anomalous Hall conductivity (AHC) in ferromagnets with short-range Gaussian disorder directly from first-principles electronic structure of the perfect crystal. We used this method to calculate the AHC in bcc Fe, fcc Co, L1 0 -FePd, L1 0 -FePt as well as thin bcc Fe(001) films. Within our approach we can transparently decompose the conductivity into intrinsic, side jump, and intrinsic skew-scattering (ISK) contributions. The existence of ISK, which originates from asymmetric Mott scattering but is clearly distinguishable from conventional skew scattering in that it converges to a finite value in clean limit, was pointed out by Sinitsyn et al. [Phys. Rev. B 75, 045315 (2007)]. Here, we collect all contributions to the AHC in ferromagnets which result in "scattering-independent" AHE in clean limit, and analyze their relative magnitude from first-principles calculations. By comparing our results to existing experiments we show that the Gaussian disorder is well suited to model various types of disorder present in real materials, to some extent including the effect of temperature. In particular, we show that in addition to intrinsic and side-jump AHE, the intrinsic skew scattering can be a major player in determining the magnitude of the AHE in ferromagnets.

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The silicon hetero-junction (SHJ) technology holds the current efficiency record of 25.6% for silicon-based single junction solar cells and shows great potential to become a future industrial standard for high-efficiency crystalline silicon (c-Si) cells. One of the main advantages of this concept over other wafer based silicon technologies are the very high open-circuit voltages that can be achieved thanks to the passivation of contacts by thin films of hydrogenated amorphous silicon (a-Si:H). The a-Si:H/c-Si interface, while central to the technology, is still not fully understood in terms of transport and recombination across this nanoscale region, especially concerning the role of the different localized tail and defect states in the a-Si:H and at the a-Si:H/c-Si interface and of the band offsets and band bending induced by the heterostructure potential and the large doping, respectively. For instance, a consistent microscopic picture of transport and recombination processes with treatment of thermal and tunneling mechanisms on equal footing is lacking. On the other hand, there are new SHJ device architectures like thin wafers with light trapping structures [1] or interdigitated back contact (IBC) cells [2], which define additional requirements for the modelling approach concerning the integration of 3D

In order to optimize the optoelectronic properties of novel solar cell architectures, such as the amorphous-crystalline interface in silicon heterojunction devices, we calculate and analyze the local microscopic structure at this interface and in bulk a-Si:H, in particular with respect to the impact of material inhomogeneities. The microscopic information is used to extract macroscopic material properties, and to identify localized defect states, which govern the recombination properties encoded in quantities such as capture cross sections used in the Shockley-Read-Hall theory. To this end, atomic configurations for a-Si:H and a-Si:H/c-Si interfaces are generated using molecular dynamics. Density functional theory calculations are then applied to these configurations in order to obtain the electronic wave functions. These are analyzed and characterized with respect to their localization and their contribution to the (local) density of states. GW calculations are performed for the a-Si:H configuration in order to obtain a quasi-particle corrected absorption spectrum. The results suggest that the quasi-particle corrections can be approximated through a scissors shift of the Kohn-Sham energies.