Layer-resolved magnetic exchange interactions of surfaces of late 3d elements: effects of electronic correlations

We present the results of an ab initio study of magnetic properties of Fe, Co and Ni surfaces. In particular, we discuss their electronic structure and magnetic exchange interactions (Jij), as obtained by means of a combination of density functional theory and dynamical mean-field theory. All studied systems have a pronounced tendency to ferromagnetism both for bulk and surface atoms. The presence of narrow-band surface states is shown to enhance the magnetic moment as well as the exchange couplings. The most interesting results were obtained for the Fe surface where the atoms have a tendency to couple antiferromagnetically with each other. This interaction is relatively small, when compared to interlayer ferromagnetic interaction, and strongly depends on the lattice parameter. Local correlation effects are shown to lead to strong changes of the overall shape of the spectral functions. However, they seem to not play a decisive role on the overall picture of the magnetic couplings studied here. We have also investigated the influence of correlations on the spin and orbital moments of the bulk-like and surface atoms. We found that dynamical correlations in general lead to enhanced values of the orbital moment.Comment: 13 pages, 12 figure

Supercurrent transferring through c-axis cuprate Josephson junctions with thick normal-metal-bridge

With simple but exactly solvable model, we investigate the supercurrent transferring through the c-axis cuprate superconductor-normal metal-superconductor junctions with the clean normal metal much thicker than its coherence length. It is shown that the supercurrent as a function of thickness of the normal metal decreases much slower than the exponential decaying expected by the proximity effect. The present result may account for the giant proximity effect observed in the c-axis cuprate SNS junctions.Comment: 6 pages, 4 figure

Proximity Effect Enhancement Induced by Roughness of SN Interface

Critical temperature reduction $\Delta T_c$ is considered for a thin film of a layered superconductor (S) with a rough surface covered by a thick layer of a normal metal (N). The roughness of the SN interface increases the penetration of electrons from the normal metal into the superconductor and leads to an enhancement of the proximity effect. The value of $\Delta T_c$ induced by the roughness of the SN interface can be much higher than $\Delta T_c$ for a film with a plain surface for an extremely anisotropic layered superconductor with the coherence lengths $\xi_a,\xi_b\gg\xi_c$.Comment: 2 page

Magnetism and exchange interaction of small rare-earth clusters; Tb as a representative

Here we follow, both experimentally and theoretically, the development of magnetism in Tb clusters from the atomic limit, adding one atom at a time. The exchange interaction is, surprisingly, observed to drastically increase compared to that of bulk, and to exhibit irregular oscillations as a function of the interatomic distance. From electronic structure theory we find that the theoretical magnetic moments oscillate with cluster size in exact agreement with experimental data. Unlike the bulk, the oscillation is not caused by the RKKY mechanism. Instead, the inter-atomic exchange is shown to be driven by a competition between wave-function overlap of the 5d shell and the on-site exchange interaction, which leads to a competition between ferromagnetic double-exchange and antiferromagnetic super-exchange. This understanding opens up new ways to tune the magnetic properties of rare-earth based magnets with nano-sized building blocks

Magnetic moments of W 5d in Ca2CrWO6 and Sr2CrWO6 double perovskites

We have investigated the magnetic moment of the W ion in the ferrimagnetic double perovskites Sr2CrWO6 and Ca2CrWO6 by X-ray magnetic circular dichroism (XMCD) at the W L(2,3) edges. In both compounds a finite negative spin and positive orbital magnetic moment was detected. The experimental results are in good agreement with band-structure calculations for (Sr/Ca)2CrWO6 using the full-potential linear muffin-tin orbital method. It is remarkable, that the magnetic ordering temperature, TC, is correlated with the magnetic moment at the 'non-magnetic' W atom.Comment: accepted for publicatio

High photon energy spectroscopy of NiO: experiment and theory

We have revisited the valence band electronic structure of NiO by means of hard x-ray photoemission spectroscopy (HAXPES) together with theoretical calculations using both the GW method and the local density approximation + dynamical mean-field theory (LDA+DMFT) approaches. The effective impurity problem in DMFT is solved through the exact diagonalization (ED) method. We show that the LDA+DMFT method alone cannot explain all the observed structures in the HAXPES spectra. GW corrections are required for the O bands and Ni-s and p derived states to properly position their binding energies. Our results establish that a combination of the GW and DMFT methods is necessary for correctly describing the electronic structure of NiO in a proper ab-initio framework. We also demonstrate that the inclusion of photoionization cross section is crucial to interpret the HAXPES spectra of NiO.We argue that our conclusions are general and that the here suggested approach is appropriate for any complex transition metal oxide.Comment: 16 pages, 5 figure

In vitro analysis of phosphorothioate modification of DNA reveals substrate recognition by a multiprotein complex

A wide variety of prokaryotes possess DNA modifications consisting of sequence-specific phosphorothioates (PT) inserted by members of a five-gene cluster. Recent genome mapping studies revealed two unusual features of PT modifications: short consensus sequences and partial modification of a specific genomic site in a population of bacteria. To better understand the mechanism of target selection of PT modifications that underlies these features, we characterized the substrate recognition of the PT-modifying enzymes termed DptC, D and E in a cell extract system from Salmonella. The results revealed that double-stranded oligodeoxynucleotides underwent de novo PT modification in vitro, with the same modification pattern as in vivo, i. e., GpsAAC/GpsTTC motif. Unexpectedly, in these in vitro analyses we observed no significant effect on PT modification by sequences flanking GAAC/GTTC motif, while PT also occurred in the GAAC/GTTC motif that could not be modified in vivo. Hemi-PT DNA also served as substrate of the PT-modifying enzymes, but not single-stranded DNA. The PT-modifying enzymes were then found to function as a large protein complex, with all of three subunits in tetrameric conformations. This study provided the first demonstration of in vitro DNA PT modification by PT-modifying enzymes that function as a large protein complex.National Natural Science Foundation (China) (Grant 31470183)National Natural Science Foundation (China) (Grant 31400029)National Natural Science Foundation (China) (Grant 31170085)National Natural Science Foundation (China) (Grant 30570400)National Natural Science Foundation (China) (Grant 31070058)China. Ministry of Science and Technology (Grant 2012CB721004)China. Ministry of Science and Technology (Grant 2009ZX09501-008)Shanghai Municipal Council of Science and Technology (Shanghai Pujiang Program Grant 12PJD021)China Scholarship CouncilNational Science Foundation (U.S.) (Grant CHE-1019990)National Institute of Environmental Health Sciences (Grant ES002109)Singapore. National Research Foundation (Singapore-MIT Alliance for Research and Technology