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Register a new userOn charge and orbital ordering in La0.5Sr1.5MnO4
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Priya Mahadevan JRCAT-ATPn
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Using first principle band structure calculations, we critically examine results of resonant x-ray scattering experiments which is believed to directly probe charge and orbital ordering. Considering the specific case of La0.5Sr1.5MnO4, we show that this technique actually probes most directly and sensitively small structural distortions in the system. Such distortions, often difficult to detect with more conventional techniques, invariably accompany and usually cause the orbital and charge orderings. In this sense, this technique is only an indirect probe of such types of ordering. Our results also provide a microscopic explanation of the novel types of charge and orbital ordering realized in this system and other doped manganites.
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We have analyzed the experimental evidence of charge and orbital ordering in La0.5Sr1.5MnO4 using first principles band structure calculations. Our results suggest the presence of two types of Mn sites in the system. One of the Mn sites behaves like an Mn(3+) ion, favoring a Jahn-Teller distortion of the surrounding oxygen atoms, while the distortion around the other is not a simple breathing mode kind. Band structure effects are found to dominate the experimental spectrum for orbital and charge ordering, providing an alternate explanation for the experimentally observed results.
We have studied the orbital ordering (OO) in La0.5Sr1.5MnO4 and its soft x-ray resonant diffraction spectroscopic signature at the Mn L2, L3 edges. We have modelled the system in second quantization as a small planar cluster consisting of a central Mn atom, with the first neighbouring shells of oxygen and Mn atoms. For the effective Hamiltonian we consider Slater-Koster parameters, charge transfer and electron correlation energies obtained from previous measurements on manganites. We calculate the OO as a function of oxygen distortion and spin correlation used as adjustable parameters. Their contribution as a function of temperature is clearly distinguished with a good spectroscopic agreement.
We have explored spin, charge and orbitally ordered states in La1-xSrxMnO3 (0 < x < 1/2) using model Hartree-Fock calculations on d-p-type lattice models. At x=1/8, several charge and orbitally modulated states are found to be stable and almost degenerate in energy with a homogeneous ferromagnetic state. The present calculation indicates that a ferromagnetic state with a charge modulation along the c-axis which is consistent with the experiment by Yamada et al. might be responsible for the anomalous behavior around x = 1/8.
We report the first observation of `orbital truncation rods -- the scattering arising from the termination of bulk orbital order at the surface of a crystal. The x-ray measurements, performed on a cleaved, single-layered perovskite, La0.5Sr1.5MnO4, reveal that while the crystallographic surface is atomically smooth, the orbital `surface is much rougher, with an r.m.s. deviation from the average `surface of ~0.7nm. The temperature dependence of this scattering shows evidence of a surface-induced second order transition.
In-plane anisotropic ground states are ubiquitous in correlated solids such as pnictides, cuprates and manganites. They can arise from doping Mott insulators and compete with phases such as superconductivity, however their origins are debated. Strong coupling between lattice, charge, orbital and spin degrees of freedom results in simultaneous ordering of multiple parameters, masking the mechanism that drives the transition. We demonstrate that the anisotropic orbital domains in a manganite can be oriented by the polarization of a pulsed THz light field. Through the application of the Hubbard model, we show that domain control can be achieved either through field assisted hopping of charges or a field-induced modification of bond angles. Both routes enhance the local Coulomb repulsions which drive domain reorientation and the dominant mechanism is dictated by the equilibrium Mn-O-Mn bond angle. Our results highlight the key role played by the Coulomb interaction in driving orbital order in manganites and demonstrate how THz can be utilized in new ways to understand and manipulate anisotropic phases in a broad range of correlated materials.
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