Unresolved problems in superconductivity of CaC6

We discuss the current status of the theory of the "high-temperature" superconductivity in intercalated graphites YbC6 and CaC6. We emphasize that while the general picture of conventional, phonon-driven superconductivity has already emerged and is generally accepted, there are still interesting problems with this picture, such as weak-coupling regime inferred from specific heat suggesting coupling exclusively with high-energy carbon phonons coming in direct contradiction with the isotope effect measurements suggesting coupling exclusively with the low-energy intercalant modes. At the same time, the first principle calculations, while explaining Tc, contradict both of the experiments above by predicting equal coupling with both groups of phonons.Comment: Contribution to the Proceedings of the M2S Conference in Dresden, 200

Magnetic Phase Diagram of Ca2-xSrxRuO4 Governed by Structural Distortions

We constructed, by the first-principles calculations, a magnetic phase diagram of Sr$_{2}$RuO$_4$ in the space spanned by structural distortions. Our phase diagram can qualitatively explain the experimental one for Ca$_{2-x}$Sr$_x$RuO$_4$. We found that the rotation and the tilting of RuO$_6$ octahedron are responsible for the ferro- and antiferro-magnetism, respectively, while the flattening of RuO$_6$ is the key factor to stabilize those magnetic ground states. Our results imply that the magnetic and the structural instabilities in Sr$_2$RuO$_4$ are closely correlated cooperatively rather than competitively.Comment: 3 figures; accepted by PRB as rapid communicatio

Effects of metallic spacer in layered superconducting Sr2(Mgy_yTi1−y_{1-y})O3FeAs

The highly two-dimensional superconducting system Sr2(Mg$_y$Ti$_{1-y}$)O3FeAs, recently synthesized in the range of 0.2 < y < 0.5, shows an Mg concentration-dependent $T_c$. Reducing the Mg concentration from y=0.5 leads to a sudden increase in $T_c$, with a maximum $T_c$ ~40 K at y=0.2. Using first principles calculations, the unsynthesized stoichiometric y=0 and the substoichiometric y=0.5 compounds have been investigated. For the 50% Mg-doped phase (y=0.5), Sr2(Mg$_y$Ti$_{1-y}$)O3 layers are completely insulating spacers between FeAs layers, leading to the fermiology such as that found for other Fe pnictides. At y=0, representing a phase with metallic Sr2TiO3 layers, the $\Gamma$-centered Fe-derived Fermi surfaces (FSs) considerably shrink or disappear. Instead, three $\Gamma$-centered Ti FSs appear, and in particular two of them have similar size, like in MgB2. Interestingly, FSs have very low Fermi velocity in large fractions: the lowest being 0.6$\times10^6$ cm/s. Furthermore, our fixed spin moment calculations suggest the possibility of magnetic ordering, with magnetic Ti and nearly nonmagnetic Fe ions. These results indicate a crucial role of Sr2(Mg$_y$Ti$_{1-y}$)O3 layers in this superconductivity.Comment: 7 pages; Proceedings of ICSM-201

On the possibility of superconductivity in PrBa2Cu3O7

Recent reports about observations of superconductivity in PrBa2Cu3O7 raise a number of questions: (i) of various theories striving to explain the Tc suppression in PrxY{1-x}Ba2Cu3O7, are there any compatible with possible superconductivity in stoichiometric PrBa2Cu3O7? (ii) if this superconductivity is not an experimental artifact, are the superconducting carriers (holes) of the same character as in the other high-Tc cuprates, or do they represent another electronic subsystem? (iii) is the underlying mechanism the same as in other high-Tc superconductors? I present an answer to the first two questions, while leaving the last one open.Comment: 4 pages 4 eps fig

Orbital Dependent Phase Control in Ca2-xSrxRuO4

We present first-principles studies on the orbital states of the layered perovskites Ca$_{2-x}$Sr$_x$RuO$_4$. The crossover from antiferromagnetic (AF) Mott insulator for $x < 0.2$ to nearly ferromagnetic (FM) metal at $x=0.5$ is characterized by the systematic change of the $xy$ orbital occupation. For the AF side ($x < 0.2$), we present firm evidence for the $xy$ ferro-orbital ordering. It is found that the degeneracy of $t_{2g}$ (or $e_g$) states is lifted robustly due to the two-dimensional (2D) crystal-structure, even without the Jahn-Teller distortion of RuO$_6$. This effect dominates, and the cooperative occupation of $xy$ orbital is concluded. In contrast to recent proposals, the resulting electronic structure explains well both the observed X-ray absorption spectra and the double peak structure of optical conductivity. For the FM side ($x=0.5$), however, the $xy$ orbital with half filling opens a pseudo-gap in the FM state and contributes to the spin $S$=1/2 moment (rather than $S$=1 for $x$=0.0 case) dominantly, while $yz,zx$ states are itinerant with very small spin polarization, explaining the recent neutron data consistently.Comment: 17 pages, 5 figure

Surface electronic structure of Sr2RuO4

We have addressed the possibility of surface ferromagnetism in Sr2RuO4 by investigating its surface electronic states by angle-resolved photoemission spectroscopy (ARPES). By cleaving samples under different conditions and using various photon energies, we have isolated the surface from the bulk states. A comparison with band structure calculations indicates that the ARPES data are most readily explained by a nonmagnetic surface reconstruction.Comment: 4 pages, 4 figures, RevTex, submitted to Phys. Rev.

Effect of magnetic and non-magnetic impurities on highly anisotropic superconductivity

We generalize Abrikosov-Gor'kov solution of the problem of weakly coupled superconductor with impurities on the case of a multiband superconductor with arbitrary interband order parameter anisotropy, including interband sign reversal of the order parameter. The solution is given in terms of the effective (renormalized) coupling matrix and describes not only $T_c$ suppression but also renormalization of the superconducting gap basically at all temperatures. In many limiting cases we find analytical solutions for the critical temperature suppression. We illustrate our results by numerical calculations for two-band model systems.Comment: 18 pages (12pt) RevTeX, 4 postscript figure

Anisotropy in the Antiferromagnetic Spin Fluctuations of Sr2RuO4

It has been proposed that Sr_2RuO_4 exhibits spin triplet superconductivity mediated by ferromagnetic fluctuations. So far neutron scattering experiments have failed to detect any clear evidence of ferromagnetic spin fluctuations but, instead, this type of experiments has been successful in confirming the existence of incommensurate spin fluctuations near q=(1/3 1/3 0). For this reason there have been many efforts to associate the contributions of such incommensurate fluctuations to the mechanism of its superconductivity. Our unpolarized inelastic neutron scattering measurements revealed that these incommensurate spin fluctuations possess c-axis anisotropy with an anisotropic factor \chi''_{c}/\chi''_{a,b} of \sim 2.8. This result is consistent with some theoretical ideas that the incommensurate spin fluctuations with a c-axis anisotropy can be a origin of p-wave superconductivity of this material.Comment: 5 pages, 3 figures; accepted for publication in PR