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Register a new userStrong correlations enhanced by charge-ordering in highly doped cobaltates
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We present an explanation for the puzzling spectral and transport properties of layered cobaltates close to the band-insulator limit, which relies on the key effect of charge ordering. Blocking a significant fraction of the lattice sites deeply modifies the electronic structure in a way that is shown to be quantitatively consistent with photoemission experiments. It also makes the system highly sensitive to interactions (especially to intersite ones), hence accounting for the strong correlations effects observed in this regime, such as the high effective mass and quasiparticle scattering rate. These conclusions are supported by a theoretical study of an extended Hubbard model with a realistic band structure on an effective kagom`e lattice.
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We consider possible routes to superconductivity in hydrated cobaltates Na_xCoO_2.yH_2O on the basis of the t-J-V model plus phonons on the triangular lattice. We studied the stability conditions for the homogeneous Fermi liquid (HFL) phase against different broken symmetry phases. Besides the sqrt(3)xsqrt(3)-CDW phase, triggered by the nearest-neighbour Coulomb interaction V, we have found that the HFL is unstable, at very low doping, against a bond-ordered phase due to J. We also discuss the occurrence of phase separation at low doping and V. The interplay between the electron-phonon interaction and correlations near the sqrt(3)xsqrt(3)-CDW leads to superconductivity in the unconventional next-nearest neighbour f-wave (NNN-f) channel with a dome shape for Tc around x ~ 0.35, and with values of a few Kelvin as seen in experiments. Near the bond-ordered phase at low doping we found tendencies to superconductivity with d-wave symmetry for finite J and x<0.15. Contact with experiments is given along the paper.
Low as well as high-temperature electron and x-ray diffraction studies have been carried out on a rare-earth free B-site disordered electron-doped manganite SrMn0.875.Mo0.125O3-{delta} in the temperature range of 83K to 637K. These studies reveal the occurrence of strong charge ordering (CO) at room temperature in a pseudo tetragonally distorted perovskite phase with space-group Pmmm. Non integral modulation vector of 8.95 times along [-110] indicates a charge density wave type modulation. The CO phase with basic perovskite structure Pmmm transforms to a charge disorder cubic phase through a first order phase transition at 355K. Supporting temperature dependent measurements of resistance and magnetization show a metal-insulator and antiferromagnetic transitions across 355K with a wide hysterisis ranging from 150K to 365K. The occurrence of pseudo tetragonality of the basic perovskite lattice with c/a < 1 together with charge-ordered regions with 2-dimensional modulation have been analyzed as the coexistence of two CO phases with 3dx2/3dy2 type and 3dx2-y2 type orbital ordering.
We have investigated possible spin and charge ordered states in 3d transition-metal oxides with small or negative charge-transfer energy, which can be regarded as self-doped Mott insulators, using Hartree-Fock calculations on d-p-type lattice models. It was found that an antiferromagnetic state with charge ordering in oxygen 2p orbitals is favored for relatively large charge-transfer energy and may be relevant for PrNiO$_3$ and NdNiO$_3$. On the other hand, an antiferromagnetic state with charge ordering in transition-metal 3$d$ orbitals tends to be stable for highly negative charge-transfer energy and can be stabilized by the breathing-type lattice distortion; this is probably realized in YNiO$_3$.
We report density functional theory (DFT) investigation of $B$-site doped CaFeO$_3$, a prototypical charge-ordered perovskite. At 290 K, CaFeO$_3$ undergoes a metal-insulator transition and a charge disproportionation reaction 2Fe$^{4+}$$rightarrow$Fe$^{5+}$+Fe$^{3+}$. We observe that when Zr dopants occupy a (001) layer, the band gap of the resulting solid solution increases to 0.93 eV due to a 2D Jahn-Teller type distortion, where FeO$_6$ cages on the $xy$ plane elongate along $x$ and $y$ alternatively between neighboring Fe sites. Furthermore, we show that the rock-salt ordering of the Fe$^{5+}$ and Fe$^{3+}$ cations can be enhanced when the $B$-site dopants are arranged in a (111) plane due to a collective steric effect that facilitates the size discrepancy between the Fe$^{5+}$O$_6$ and Fe$^{3+}$O$_6$ octahedra and therefore gives rise to a larger band gap. The enhanced charge disproportionation in these solid solutions is verified by rigorously calculating the oxidation states of the Fe cations with different octahedral cage sizes. We therefore predict that the corresponding transition temperature will increase due to the enhanced charge ordering and larger band gap. The compositional, structural and electrical relationships exploited in this paper can be extended to a variety of perovskites and non-perovskite oxides providing guidance in structurally manipulating electrical properties of functional materials.
Using 23Na NMR measurements on sodium cobaltates at intermediate dopings (0.44<=x<=0.62), we establish the qualitative change of behavior of the local magnetic susceptibility at x*=0.63-0.65, from a low x Pauli-like regime to the high x Curie-Weiss regime. For 0.5<=x<=0.62, the presence of a maximum T* in the temperature dependence of the susceptibility shows the existence of an x-dependent energy scale. T_1 relaxation measurements establish the predominantly antiferromagnetic character of spin correlations for x<x*. This contradicts the commonly assumed uncorrelated Pauli behavior in this x range and is at odds with the observed ferromagnetic correlations for x>x*. It is suggested that at a given x the ferromagnetic correlations might dominate the antiferromagnetic ones above T*. From 59Co NMR data, it is shown that moving towards higher x away from x=0.5 results in the progressive appearance of nonmagnetic Co3+ sites, breaking the homogeneity of Co states encountered for x<=0.5. The main features of the NMR-detected 59Co quadrupolar effects, together with indications from the powder x-ray diffraction data, lead us to sketch a possible structural origin for the Co3+ sites. In light of this ensemble of new experimental observations, a new phase diagram is proposed, taking into account the systematic presence of correlations and their x-dependence.
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