Absence of magnetic ordering in NiGa_2S_4

Triangular-layered NiGa2S4, contrary to intuitive expectation, does not form a noncollinear antiferromagnetic structure, as do isoelectronic NaCrO2 and LiCrO2. Instead, the local magnetic moments remain disordered down to the lowest measured temperature. To get more insight into this phenomenon, we have performed first principles calculations of the first, second end third neighbors exchange interactions, and found that the second neighbor exchange is negligible, while the first and the third neighbor exchanges are comparable and antiferromagnetic. Both are rapidly suppressed by the on-site Hubbard repulsion.Comment: 4 pages, 4 figure

Phase-sensitive tests of the pairing state symmetry in Sr2RuO4

Exotic superconducting properties of Sr$_{2}$RuO$_{4}$ have provided strong support for an unconventional pairing symmetry. However, the extensive efforts over the past decade have not yet unambiguously resolved the controversy about the pairing symmetry in this material. While recent phase-sensitive experiments using flux modulation in Josephson junctions consisting of Sr$_{2}$RuO$_{4}$ and a conventional superconductor have been interpreted as conclusive evidence for a chiral spin-triplet pairing, we propose here an alternative interpretation. We show that an overlooked chiral spin-singlet pairing is also compatible with the observed phase shifts in Josephson junctions and propose further experiments which would distinguish it from its spin-triplet counterpart.Comment: 4 pages, 1 figur

Coexistence of superconductivity and a spin density wave in pnictides: Gap symmetry and nodal lines

We investigate the effect of a spin-density wave (SDW) on $s_{\pm}$ superconductivity in Fe-based superconductors. We show that, contrary to the common wisdom, no nodes open at the new, reconnected Fermi surfaces when the hole and electron pockets fold down in the SDW state, despite the fact that the $s_{\pm}$ gap changes sign between the two pockets. Instead, the order parameter preserves its sign along the newly formed Fermi surfaces. The familiar experimental signatures of an $s_{\pm}$ symmetry are still preserved, although they appear in a mathematically different way. For a regular $s$ case ($s_{++})$ the nodes do appear in the SDW state. This distinction suggests a novel simple way to experimentally separate an $s_{\pm}$ state from a regular $s$ in the pnictides. We argue that recently published thermal conductivity data in the coexisting state are consistent with the $s_{\pm},$ but not the $s_{++}$ state

Spin-orbit driven Peierls transition and possible exotic superconductivity in CsW2_{2}O6_{6}

We study \textit{ab initio} a pyrochlore compound, CsW$_{2}$O$_{6}$, which exhibits a yet unexplained metal-insulator transition. We find that (1) the reported low-$T$ structure is likely inaccurate and the correct structure has a twice larger cell; (2) the insulating phase is not of a Mott or dimer-singlet nature, but a rare example of a 3D Peierls transition, with a simultaneous condensation of three density waves; (3) spin-orbit interaction plays a crucial role, forming well-nested bands. The high-$T$ (HT) phase, if stabilized, could harbor a unique $e_{g}+ie_{g}$ superconducting state that breaks the time reversal symmetry, but is not chiral. This state was predicted in 1999, but never observed. We speculate about possible ways to stabilize the HT phase while keeping the conditions for superconductivity

Effects of magnetism and doping on the electron-phonon coupling in BaFe2_{2}As2_{2}

We calculate the effect of local magnetic moments on the electron-phonon coupling in BaFe$_{2}$As$_{2}+\delta$ using the density functional perturbation theory. We show that the magnetism enhances the total electron-phonon coupling by $\sim 50$, up to $\lambda \lesssim 0.35$, still not enough to explain the high critical temperature, but strong enough to have a non-negligible effect on superconductivity, for instance, by frustrating the coupling with spin fluctuations and inducing order parameter nodes. The enhancement comes mostly from a renormalization of the electron-phonon matrix elements. We also investigate, in the rigid band approximation, the effect of doping, and find that $\lambda$ versus doping does not mirror the behavior of the density of states; while the latter decreases upon electron doping, the former does not, and even increases slightly.Comment: 4 pages, 3 figure

CTA and cosmic-ray diffusion in molecular clouds

Molecular clouds act as primary targets for cosmic-ray interactions and are expected to shine in gamma-rays as a by-product of these interactions. Indeed several detected gamma-ray sources both in HE and VHE gamma-rays (HE: 100 MeV < E 100 GeV) have been directly or indirectly associated with molecular clouds. Information on the local diffusion coefficient and the local cosmic-ray population can be deduced from the observed gamma-ray signals. In this work we concentrate on the capability of the forthcoming Cherenkov Telescope Array Observatory (CTA) to provide such measurements. We investigate the expected emission from clouds hosting an accelerator, exploring the parameter space for different modes of acceleration, age of the source, cloud density profile, and cosmic ray diffusion coefficient. We present some of the most interesting cases for CTA regarding this science topic. The simulated gamma-ray fluxes depend strongly on the input parameters. In some cases, from CTA data it will be possible to constrain both the properties of the accelerator and the propagation mode of cosmic rays in the cloud.Comment: In Proceedings of the 2012 Heidelberg Symposium on High Energy Gamma-Ray Astronomy. All CTA contributions at arXiv:1211.184

Tunneling of Bloch electrons through vacuum barrier

Tunneling of Bloch electrons through a vacuum barrier introduces new physical effects in comparison with the textbook case of free (plane wave) electrons. For the latter, the exponential decay rate in the vacuum is minimal for electrons with the parallel component of momentum ${\bf k}_\parallel=0$, and the prefactor is defined by the electron momentum component in the normal to the surface direction. However, the decay rate of Bloch electrons may be minimal at an arbitrary ${\bf k}_\parallel$ (``hot spots''), and the prefactor is determined by the electron's group velocity, rather than by its quasimomentum.Comment: 4 pages, no fig

Correlated metals and the LDA+U method

While LDA+U method is well established for strongly correlated materials with well localized orbitals, its application to weakly correlated metals is questionable. By extending the LDA Stoner approach onto LDA+U, we show that LDA+U enhances the Stoner factor, while reducing the density of states. Arguably the most important correlation effects in metals, fluctuation-induced mass renormalization and suppression of the Stoner factor, are missing from LDA+U. On the other hand, for {\it moderately} correlated metals LDA+U may be useful. With this in mind, we derive a new version of LDA+U that is consistent with the Hohenberg-Kohn theorem and can be formulated as a constrained density functional theory. We illustrate all of the above on concrete examples, including the controversial case of magnetism in FeAl.Comment: Substantial changes. In particular, examples of application of the proposed functional are adde