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Register a new userElectron correlation in the two-dimensional triangle lattice of Na$_x$CoO$_2$
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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.
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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.
Band structure of metallic sodium cobaltate Na$_x$CoO$_2$ ($x$=0.33, 0.48, 0.61 0.72) has been investigated by local density approximation+Hubbard $U$ (LDA+$U$) method and within Gutzwiller approximation for the Co-$t_{2g}$ manifold. Correlation effects being taken into account results in suppression of the $e_g$ hole pockets at the Fermi surface in agreement with recent angle-resolved photo-emission spectroscopy (ARPES) experiments. In the Gutzwiller approximation the bilayer splitting is significantly reduced due to the correlation effects. The formation of high spin (HS) state in Co $d$-shell was shown to be very improbable.
We report on first investigation of the lattice dynamics in the novel superconducting material Na$_{0.35}$CoO$_2$$cdot$1.3H$_2$O and the non-hydrated parent compound Na$_{0.7}$CoO$_2$ by inelastic x-ray scattering. The measured phonon dispersion along the $Gamma-M$ direction show a marked softening with hole doping of two optical phonon branches close to the Brillouin zone boundary. The phonon spectra, dispersion, and softening are well reproduced by first-principle calculations. The calculations indicates that the soft branches are mainly composed of Co-vibration modes. The estimation of the critical temperature based on electron-phonon coupling mechanism undisputedly points to a non-conventional superconducting state in this material.
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.
The effects of an electron-phonon ($e$-ph) interaction on the thermoelectric properties of Na$_x$CoO$_2$ are analyzed. By means of dynamical mean field theory calculations we find that the $e$-ph coupling acts in a cooperative way with the disorder, enhancing the effective binary disorder potential strength on the Co sites, which stems from the presence or absence of a neighboring Na atom. Hence, the inclusion of the $e$-ph coupling allows us to assume smaller values of the binary disorder potential strength -- which for Na$_x$CoO$_2$ are in fact also more reasonable. More generally, we can conclude that the interplay between disorder effects and coupling to the lattice can be exploited to engineer more efficient thermoelectric materials.
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