Many strongly correlated materials display quadrupolar (Jahn-Teller) distortion of the local octahedral structural units. It is common for these distortions to be observed by probes of local structure but absent in the crystallographic average structure. The ordering of these quadrupoles is important in determining the properties of manganites and cuprates, and the nature of the disorder in the...

The origin of the cooperative Jahn-Teller distortion and orbital order in LaMnO3 is central to the physics of the manganites. The question is complicated by the simultaneous presence of tetragonal and GdFeO3-type distortions and the strong Hund's rule coupling between e{g} and t{2g} electrons. To clarify the situation we calculate the transition temperature for the Kugel-Khomskii superexchange ...

In systems with strong electron-lattice coupling, such as manganites, orbital degeneracy is lifted, causing a null expectation value of the orbital magnetic moment. Magnetic structure is thus determined by spin-spin superexchange. In titanates, however, with much smaller Jahn-Teller distortions, orbital degeneracy might allow non-zero values of the orbital magnetic moment, and novel forms of fe...

The influence of the molecular orbitals on charge transfer (CT) reactions is analyzed through wave function-based calculations. Characteristic CT processes in the organic radical 2,5-di-tert-butyl-6-oxophenalenoxyl linked with tetrathiafulvalene and the inorganic crystalline material LaMnO3 show that changes in the inner shells must be explicitly taken into account. Such electronic reorganizati...

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The interaction of coexisting structural instabilities in multiferroic materials gives rise to intriguing coupling phenomena and extraordinarily rich phase diagrams, both in bulk materials and strained thin films. Here we investigate the multiferroic BiMnO3 with its peculiar 6s2 electrons and four interacting mechanisms: electric polarity, octahedra tilts, magnetism, and cooperative Jahn-Teller...

Using perturbed-angular-correlation ~PAC! spectroscopy, via the Hf→Ta probe, we have measured Mn-site electric-field gradients ~EFG’s! at Ta nuclei in ceramic samples of LaMnO3. Two crystallographic phases coexist over a temperature interval of '16 K near the orthorhombic-to-rhombohedral transition at '724 K, which shows a thermal hysteresis of '1.760.2 K. Concurrently, in the two phases, we de...