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Register a new userBand structure renormalization and weak pseudogap behavior in Na_{0.33}CoO_2: Fluctuation exchange study based on a single band model
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Based on a single band Hubbard model and the fluctuation exchange approximation, the effective mass and the energy band renormalization in Na$_{0.33}$CoO$_2$ is elaborated. The renormalization is observed to exhibit certain kind of anisotropy, which agrees qualitatively with the angle-resolved photoemission spectroscopy (ARPES) measurements. Moreover, the spectral function and density of states (DOS) in the normal state are calculated, with a weak pseudogap behavior being seen, which is explained as a result of the strong Coulomb correlations. Our results suggest that the large Fermi surface (FS) associated with the $a_{1g}$ band plays likely a central role in the charge dynamics.
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Susceptibility, specific heat, and muon spin rotation measurements on high-quality single crystals of $rm Na_{0.82}CoO_2$ have revealed bulk antiferromagnetism with N{e}el temperature $rm T_N = 19.8 pm 0.1$ K and an ordered moment perpendicular to the $rm CoO_2$ layers. The magnetic order encompasses nearly 100% of the crystal volume. The susceptibility exhibits a broad peak around 30 K, characteristic of two-dimensional antiferromagnetic fluctuations. The in-plane resistivity is metallic at high temperatures and exhibits a minimum at $rm T_N$.
Measurements of polarization-dependent soft x-ray absorption reveal that the electronic states determining the low-energy excitations of Na$_{x}$CoO$_2$ have predominantly $a_{1g}$ symmetry with significant O $2p$ character. A large transfer of spectral weight observed in O $1s$ x-ray absorption provides spectral evidence for strong electron correlations in the layered cobaltates. Comparing Co $2p$ x-ray absorption with calculations based on a cluster model, we conclude that Na$_{x}$CoO$_2$ exhibits a charge-transfer electronic character rather than a Mott-Hubbard character.
The magnetic and transport properties are systematically studied on the single crystal $Na_{0.55}CoO_2$ with charge ordering and divergency in resistivity below 50 K. A long-range ferromagnetic ordering is observed in susceptibility below 20 K with the magnetic field parallel to Co-O plane, while a negligible behavior is observed with the field perpendicular to the Co-O plane. It definitely gives a direct evidence for the existence of in-plane ferromagnetism below 20 K. The observed magnetoresistance (MR) of 30 % at the field of 6 T at low temperatures indicates an unexpectedly strong spin-charge coupling in triangle lattice systems.
The Hubbard model, which augments independent-electron band theory with a single parameter to describe electron-electron correlations, is widely regarded to be the `standard model of condensed matter physics. The model has been remarkably successful at addressing a range of correlation effects in solids, but beyond one dimension its solution is intractable. Much current research aims, therefore, at finding appropriate approximations to the Hubbard model phase diagram. Here we take the new approach of using ab initio electronic structure methods to design a material whose Hamiltonian is that of the single-band Hubbard model. Solution of the Hubbard model will then be available through measurement of the materials properties. After identifying an appropriate crystal class and several appropriate chemistries, we use density functional theory and dynamical mean-field theory to screen for the desired electronic band structure and metal-insulator transition. We then explore the most promising candidates for structural stability and suitability for doping and propose specific materials for subsequent synthesis. Finally, we identify a regime -- that should manifest in our bespoke material -- in which the single-band Hubbard model on a triangular lattice exhibits exotic d-wave superconductivity.
The electronic structure of epitaxial single-layer MoS$_2$ on Au(111) is investigated by angle-resolved photoemission spectroscopy, scanning tunnelling spectroscopy, and first principles calculations. While the band dispersion of the supported single-layer is close to a free-standing layer in the vicinity of the valence band maximum at $bar{K}$ and the calculated electronic band gap on Au(111) is similar to that calculated for the free-standing layer, significant modifications to the band structure are observed at other points of the two-dimensional Brillouin zone: At $bar{Gamma}$, the valence band maximum has a significantly higher binding energy than in the free MoS$_2$ layer and the expected spin-degeneracy of the uppermost valence band at the $bar{M}$ point cannot be observed. These band structure changes are reproduced by the calculations and can be explained by the detailed interaction of the out-of-plane MoS$_2$ orbitals with the substrate.
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