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Register a new userSpin, charge and orbital ordering in La0.5Sr1.5MnO4
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Priya Mahadevan n JRCAT-ATP
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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.
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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.
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.
Using Co-L_(2,3) and O-K x-ray absorption spectroscopy, we reveal that the charge ordering in La_(1.5)Sr_(0.5)CoO4 involves high spin (S=3/2) Co^2+ and low spin (S=0) Co^3+ ions. This provides evidence for the spin blockade phenomenon as a source for the extremely insulating nature of the La_(2-x)Sr_(x)CoO4 series. The associated e_g^2 and e_g^0 orbital occupation accounts for the large contrast in the Co-O bond lengths, and in turn, the high charge ordering temperature. Yet, the low magnetic ordering temperature is naturally explained by the presence of the non-magnetic (S=0) Co^3+ ions. From the identification of the bands we infer that La_(1.5)Sr_(0.5)CoO4 is a narrow band material.
Crystal and magnetic structures of the high-pressure stabilized perovskite phase of TlMnO3 have been studied by neutron powder diffraction. The crystal structure involves two types of primary structural distortions: a+b-b-octahedral tilting and antiferrodistortive type of orbital ordering, whose common action reduces the symmetry down to triclinic P -1. The orbital pattern and the way it is combined with the octahedral tilting are different from the family of LnMnO3 (Ln = lanthanide or Y) manganites who share with TlMnO3 the same tilting scheme. The experimentally determined magnetic structure with the k = (1/2,0,1/2) propagation vector and P_S-1 symmetry implies anisotropic exchange interactions with a ferromagnetic coupling within the (1,0,-1) planes and an antiferromagnetic one between them (A type). The spins in the primary magnetic mode were found to be confined close to the (1,0,-1) plane, which underlines the predominant role of the single ion anisotropy with the local easy axes of Mn3+ following the Jahn-Teller distortions of the octahedra. In spite of the same octahedral tilting scheme in the perovskite structures of both LnMnO3 and TlMnO3 manganites, a coupling of the secondary ferromagnetic component to the primary A-type spin configuration through antisymmetric exchange interaction is allowed in the former and forbidden in the latter cases.
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