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Register a new userEnhanced charge ordering transition in doped CaFeO3 through steric templating
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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.
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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.
In cuprate high-temperature superconductors, an antiferromagnetic Mott insulating state can be destabilized toward unconventional superconductivity by either hole- or electron-doping. In addition to these two electronic phases there is now a copious amount of evidence that supports the presence of a charge ordering (CO) instability competing with superconductivity inside the pseudogap state of the hole-doped (p-type) cuprates, but so far there has been no evidence of a similar CO in their electron-doped (n-type) counterparts. Here we report resonant x-ray scattering (RXS) measurements which demonstrate the presence of charge ordering in the n-type cuprate Nd2-xCexCuO4 near optimal doping. Remarkably we find that the CO in Nd2-xCexCuO4 occurs with similar periodicity, and along the same direction, as the CO in p-type cuprates. However, in contrast to the latter, the CO onset in Nd2-xCexCuO4 is higher than the pseudogap temperature, and is actually in the same temperature range where antiferromagnetic fluctuations are first detected -- thereby showing that CO and antiferromagnetic fluctuations are likely coupled in n-type cuprates. Overall our discovery uncovers a missing piece of the cuprate phase diagram and opens a parallel path to the study of CO and its relationship to other phenomena, such as antiferromagnetism (AF) and high-temperature superconductivity.
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$_3$.
Charge ordering behavior is observed in the crystal prepared through the immersion of the $Na_{0.41}CoO_2$ crystal in distilled water. Discovery of the charge ordering in the crystal with Na content less than 0.5 indicates that the immersion in water brings about the reduction of the $Na_{0.41}CoO_2$. The formal valence of Co changes from +3.59 estimated from the Na content to +3.5, the same as that in $Na_{0.5}CoO_2$. The charge compensation is confirmed to arise from the intercalation of the oxonium ions as occurred in the superconducting sodium cobalt oxide bilayer-hydrate.cite{takada1} The charge ordering is the same as that observed in $Na_{0.5}CoO_2$. It suggests that the Co valence of +3.5 is necessary for the charge ordering.
A combined neutron and x-ray diffraction study of TbBaFe2O5 reveals a rare checkerboard to charge ordering transition. TbBaFe2O5 is a mixed valent compound where Fe2+/Fe3+ ions are known to arrange into a stripe charge-ordered state below TV = 291 K, that consists of alternating Fe2+/Fe3+ stripes in the basal plane running along the b direction. Our measurements reveal that the stripe charge-ordering is preceded by a checkerboard charge-ordered phase between TV < T < T* = 308 K. The checkerboard ordering is stabilized by inter-site coulomb interactions which give way to a stripe state stabilized by orbital ordering.
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