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

Lattice dynamics and electron-phonon interaction in (3,3) carbon nanotubes

We present a detailed study of the lattice dynamics and electron-phonon coupling for a (3,3) carbon nanotube which belongs to the class of small diameter based nanotubes which have recently been claimed to be superconducting. We treat the electronic and phononic degrees of freedom completely by modern ab-initio methods without involving approximations beyond the local density approximation. Using density functional perturbation theory we find a mean-field Peierls transition temperature of approx 40K which is an order of magnitude larger than the calculated superconducting transition temperature. Thus in (3,3) tubes the Peierls transition might compete with superconductivity. The Peierls instability is related to the special 2k_F nesting feature of the Fermi surface. Due to the special topology of the (n,n) tubes also a q=0 coupling between the two bands crossing the Fermi energy at k_F is possible which leads to a phonon softening at the Gamma point.Comment: 4 pages, 3 figures; to be published in Phys. Rev. Let

Pressure effects on crystal and electronic structure of bismuth tellurohalides

We study the possibility of pressure-induced transitions from a normal semiconductor to a topological insulator (TI) in bismuth tellurohalides using density functional theory and tight-binding method. In BiTeI this transition is realized through the formation of an intermediate phase, a Weyl semimetal, that leads to modification of surface state dispersions. In the topologically trivial phase, the surface states exhibit a Bychkov-Rashba type dispersion. The Weyl semimetal phase exists in a narrow pressure interval of 0.2 GPa. After the Weyl semimetal--TI transition occurs, the surface electronic structure is characterized by gapless states with linear dispersion. The peculiarities of the surface states modification under pressure depend on the band-bending effect. We have also calculated the frequencies of Raman active modes for BiTeI in the proposed high-pressure crystal phases in order to compare them with available experimental data. Unlike BiTeI, in BiTeBr and BiTeCl the topological phase transition does not occur. In BiTeBr, the crystal structure changes with pressure but the phase remains a trivial one. However, the transition appears to be possible if the low-pressure crystal structure is retained. In BiTeCl under pressure, the topological phase does not appear up to 18 GPa due to a relatively large band gap width in this compound

Microscopic calculation of the phonon dynamics of Sr2_{2}RuO4_{4} compared with La2_{2}CuO4_{4}

The phonon dynamics of the low-temperature superconductor Sr$_{2}$RuO$_{4}$ is calculated quantitatively in linear response theory and compared with the structurally isomorphic high-temperature superconductor La$_{2}$CuO$_{4}$. Our calculation corrects for a typical deficit of LDA-based calculations which always predict a too large electronic $k_{z}$-dispersion insufficient to describe the c-axis response in the real materials. With a more realistic computation of the electronic band structure the frequency and wavevector dependent irreducible polarization part of the density response function is determined and used for adiabatic and nonadiabatic phonon calculations. Our analysis for Sr$_{2}$RuO$_{4}$ reveals important differences from the lattice dynamics of $p$- and $n$-doped cuprates. Consistent with experimental evidence from inelastic neutron scattering the anomalous doping related softening of the strongly coupling high-frequency oxygen bond-stretching modes (OBSM) which is generic for the cuprate superconductors is largely suppressed or completely absent, respectively, depending on the actual value of the on-site Coulomb repulsion of the Ru4d orbitals. Also the presence of a characteristic $\Lambda_{1}$-mode with a very steep dispersion coupling strongly with the electrons is missing in Sr$_{2}$RuO$_{4}$. Moreover, we evaluate the possibility of a phonon-plasmon scenario for Sr$_{2}$RuO$_{4}$ which has been shown recently to be realistic for La$_{2}$CuO$_{4}$. In contrast to La$_{2}$CuO$_{4}$ in Sr$_{2}$RuO$_{4}$ the very low lying plasmons are overdamped along the c-axis.Comment: 30 pages, 16 figures, 4 tables, 33 reference

Characteristics of oxygen isotope substitutions in the quasiparticle spectrum of Bi2_2Sr2_2CaCu2_2O8+δ_{8+\delta}

There is an ongoing debate about the nature of the bosonic excitations responsible for the quasiparticle self energy in high temperature superconductors -- are they phonons or spin fluctuations? We present a careful analysis of the bosonic excitations as revealed by the `kink' feature at 70 meV in angle resolved photoemission data using Eliashberg theory for a d-wave superconductor. Starting from the assumption that nodal quasiparticles are not coupled to the $(\pi,\pi)$ magnetic resonance, the sharp structure at $70$meV can be assigned to phonons. We find that not only can we account for the shifts of the kink energy seen on oxygen isotope substitution but also get a quantitative estimate of the fraction of the area under the electron-boson spectral density which is due to phonons. We conclude that for optimally doped Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ phonons contribute $\sim 10$% and non-phononic excitations $\sim 90$%.Comment: 6 pages, 3 figure