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Register a new userThe origin of a$_{1g}$ and e$_g$ orderings in Na$_x$CoO$_2$
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It has often been suggested that correlation effects suppress the small e_g Fermi surface pockets of NaxCoO_2 that are predicted by LDA, but absent in ARPES measurements. It appears that within the dynamical mean field theory (DMFT) the ARPES can be reproduced only if the on-site energy of the eg complex is lower than that of the a1g complex at the one-electron level, prior to the addition of local correlation effects. Current estimates regarding the order of the two orbital complexes range from -200 meV to 315 meV in therms of the energy difference. In this work, we perform density functional theory calculations of this one-electron splitting Delta= epsilon_a1g-epsilon_e_g for the full two-layer compound, Na2xCo2O4, accounting for the effects of Na ordering, interplanar interactions and octahedral distortion. We find that epsilon a_1g-epsilon e_g is negative for all Na fillings and that this is primarily due to the strongly positive Coulomb field created by Na+ ions in the intercalant plane. This field disproportionately affects the a_1g orbital which protrudes farther upward from the Co plane than the e_g orbitals. We discuss also the secondary effects of octahedral compression and multi-orbital filling on the value of Delta as a function of Na content. Our results indicate that if the e_g pockets are indeed suppressed that can only be due to nonlocal correlation effects beyond the standard DMFT.
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We propose a minimal model resolving a puzzle of enigmatic correlations observed in sodium-rich Na$_x$CoO$_2$ where one expects a simple, free motion of the dilute $S=1/2$ holes doped into a band insulator NaCoO$_2$. The model also predicts singlet superconductivity at experimentally observed compositions. The model is based on a key property of cobalt oxides -- the spin-state quasidegeneracy of CoO$_6$ octahedral complex -- leading to an unusual physics of, {it e.g.}, LaCoO$_3$. We show that correlated hopping between $t_{2g}$ and $e_g$ states leads to the spin-polaron physics at $xsim 1$, and to an extended s-wave pairing at larger doping when coherent fermionic bands are formed.
Magnetism of layered cobaltites Na$_x$CoO$_2$ with $x$ = 0.6 and 0.9 has been investigated by a positive muon spin rotation and relaxation ($mu^+$SR) spectroscopy together with magnetic susceptibility and specific heat measurements, using single crystal samples in the temperature range between 250 and 1.8 K. Zero-field (ZF-) $mu^+$SR measurements on Na$_{0.9}$CoO$_2$ indicates a transition from a paramagnetic to an incommensurate spin density wave state at 19 K(=$T_{sf SDW}$). The anisotropic ZF-$mu^+$SR spectra suggest that the oscillating moments of the {sf IC-SDW} directs along the c-axis. Since Na$_{0.6}$CoO$_2$ is paramagnetic down to 1.8 K, the magnitude of $T_{sf SDW}$ is found to strongly depend on $x$.This behavior is well explained using the Hubbard model within a mean field approximation on two-dimensional triangle lattice in the CoO$_2$ plane. Also, both the appearance of the {sf IC-SDW} state by the change in $x$ and the magnitude of the electronic specific heat parameter of Na$_{0.6}$CoO$_2$ indicate that Na$_x$CoO$_2$ is unlikely to be a typical strongly correlated electron system.
The single electron tunneling spectroscopy on superconductor Na$_{x}$CoO$_2$$cdot$ yH$_2$O and its starting compound Na$_{x}$CoO$_2$ has been studied with point-contact method. The spectra of Na$_{x}$CoO$_2$ have two types of distinct shapes at different random locations, this is attributed to the non-uniformly distributed sodium escaped from the inner part of the sample. While all the measured spectra of the superconducting samples Na$_{x}$CoO$_2$$cdot$ yH$_2$O have a good spatial reproducibility, and show a remarkable zero bias conductance depression appearing below an onset temperature which associates very well with the resistance upturn at around 45 K. The latter behavior resembles in some way the pseudogap feature in high-T$_c$ cuprate uperconductors.
The idea that surface effects may play an important role in suppressing $e_g$ Fermi surface pockets on Na$_x$CoO$_2$ $(0.333 le x le 0.75)$ has been frequently proposed to explain the discrepancy between LDA calculations (performed on the bulk compound) which find $e_g$ hole pockets present and ARPES experiments, which do not observe the hole pockets. Since ARPES is a surface sensitive technique it is important to investigate the effects that surface formation will have on the electronic structure of Na$_{1/3}$CoO$_2$ in order to more accurately compare theory and experiment. We have calculated the band structure and Fermi surface of cleaved Na$_{1/3}$CoO$_2$ and determined that the surface non-trivially affects the fermiology in comparison to the bulk. Additionally, we examine the likelihood of possible hydroxyl cotamination and surface termination. Our results show that a combination of surface formation and contamination effects could resolve the ongoing controversy between ARPES experiments and theory.
The two-dimensional t-J model on a frustrating lattice is studied using mean-field variational theories with Gutzwiller approximation. We find that a superconducting state with broken time-reversal symmetry (d+id state) is realized in the parameter region close to the triangular lattice. The frustration enlarges the region of superconductivity when $t<0$ for the hole-doped case, which is equivalent to $t>0$ for electron doping. We also discuss the SU(2) degeneracy at half-filling. The d+id state probably corresponds to the spin gap state at half-filling.
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