Structure determination of complex oxides

Cation Ordering in Complex Oxides

Several recent papers have addressed the fundamental aspects of the stability and kinetics of ordering in complex oxides, and investigated systems where the properties are mediated by the degree of order. Cation ordering reactions have been shown to induce large alterations in the dielectric, ferroelectric, magnetic, and electronic response of many complex oxides. The majority of the cited publ...

The chemical state of complex uranium oxides

Uranium oxides are fascinating materials not only owing to their technological significance in nuclear fuel applications [1] but also with respect to their dynamical properties [2], valence orbital configuration [3] and elementary excitations [4]. Understanding of the electronic, magnetic and crystal structural properties of uranium dioxide (UO2) was advanced significantly [5,6] after establish...

Synthesis, Characterization, and Crystal Structure Determination of a New Copper(II) Complex: [H2en][Cu(pydc)2].2H2O

The new complex of [H2en][Cu(pydc)2].2H2O (1) (where H2en and pydc are ethylenediammonium and 2,6-pyridinedicarboxylate, respectively) was synthesized by the reaction of a mixture of ethylenediamine (en) and 2,6-pyridinedicarboxylic acid (H2pydc) in a mixture of CH3OH/H2O as solvent. This complex was fully characterized by elemental analysis, IR, UV–Vis spectroscopy as well as single-crystal X-...

Ab initio structure modelling of complex thin-film oxides: thermodynamical stability of TiC/thin-film alumina.

We present a strategy to identify energetically favourable oxide structures in thin-film geometries. Thin-film candidate configurations are constructed from a pool of sublattices of stable and metastable oxide bulk phases. Favourable stoichiometric compositions and atomic geometries are identified by comparing total and Gibbs free energies of the relaxed configurations. This strategy is illustr...

Can photoemission accurately probe the bulk electronic structure of the complex oxides?