Related papers: Impact of oxygen ordering on titanium lattice para…
We present a combined study of Ni $K$-edge resonant x-ray scattering and density functional calculations to probe and distinguish electronically driven ordering and lattice distortions in nickelate heterostructures. We demonstrate that due…
This study investigates the changes of magnetic ordering temperature via nano- and mesoscale structural features in an iron arsenide. Although magnetic ground states in quantum materials can be theoretically predicted from known crystal…
In this work we present the result of the first experimental investigation of the role of oxygen content on the properties of the HoBaCo2O5+delta layered cobaltite. We have measured the variation of oxygen content as a function of…
The trade-off effect of the oxygen permeability and stability of oxygen transport membranes (OTMs) still exists in working atmospheres containing CO2. Herein, we reported a new series of 60…
Using an atom-vacancy exchange algorithm, we investigate the kinetics of the order-disorder transition in an fcc A_3B binary alloy model following a temperature quench from the disordered phase. We observe two clearly distinct ordering…
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…
Perovskite-like oxides $AB'_{1/2}B''_{1/2}$O$_3$ may experience different ordering degrees of $B$-cations, that can be varied by suitable synthesis conditions or post-synthesis treatment. In this work the earlier proposed statistical model…
A new graph-based order parameter is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system, and is transferable to all structural geometries. Three sets of data are…
The structural tunability and compositional diversity of multicomponent perovskite oxides have enabled their various applications, including catalysis and electronics. The cation ordering in these oxides, ranging from disordered (i.e.,…
The effect of pressure on the hexagonal close-packed structure of titanium is investigated. The lattice parameters of the equilibrium structure were determined in terms of the Gibbs free energy using the Epitaxial Bain Path method. When…
The oxygen stoichiometry is an essential key to tune functional properties of advanced oxide materials and thus has motivated numerous studies of the oxygen off-stoichiometry diagram, with the aim to determine and control structural,…
Effect of Ti doping on the electrical transport and magnetic properties of layered Na0.8Co1-xTixO2 compounds has been investigated. The lattice parameters a and c increase with x. A minor amount of Ti doping results in a metal-insulator…
The effective Hamiltonian for perovskite titanates is derived by taking into account the three-fold degeneracy of $t_{2g}$ orbitals and the strong electron-electron interactions. The magnetic and orbital ordered phases are studied in the…
We report on X-ray studies of freely suspended hexatic films of three different liquid crystal compounds. By applying angular X-ray cross-correlation analysis (XCCA) to the measured diffraction patterns the parameters of the…
Using the self-consistent field approximation, the static concentration waves approach and the Onsager-type kinetics equations, the descriptions of both the statistical thermodynamics and the kinetics of an atomic ordering of D019 phase are…
Electronic functionalities in materials from silicon to transition metal oxides are to a large extent controlled by defects and their relative arrangement. Outstanding examples are the oxides of copper, where defect order is correlated with…
The application of modern layer-by-layer growth techniques to transition-metal oxide materials raises the possibility of creating new classes of materials with rationally designed correlated electron properties. An important step toward…
This study discovers a reversible order-disorder transition (ODT) in a 10-cation compositionally complex ceramic, (Nd0.15Pr0.15Dy0.8Ho0.8Er0.8Ti0.2Yb0.1Hf0.1Zr0.1Nb0.8)O7-delta, induced via annealing in oxidized vs. reduced environments at…
In connection with numerous X-ray and neutron investigations of some high temperature superconductors (YBa$_2$Cu$_3$O$_{6+x}$ and related compounds) a non-trivial part of the structure factor, coming from partly disordered Cu-O-$\dots$-O-Cu…
We propose a microscopic method for modeling atomic ordering effects in multi-component solid solutions, which is based on minimizing the number of unfavorable interatomic bonds in the system. Atomic ordering effects are studied in the…