An ab initio study has been performed to investigate the influence of the surrounding point charges on the calculated electronic properties of the embedded NiO cluster. The employment of the nominal charges "2.0 would cause overestimation of the crystal potential even for the so-called ionic oxide NiO. Several criteria, namely, the charge, potential, dipole moment and charge density consistence...

The magnetic structure and electronic ground state of the layered perovskite Ba(2)IrO(4) have been investigated using x-ray resonant magnetic scattering. Our results are compared with those for Sr(2)IrO(4), for which we provide supplementary data on its magnetic structure. We find that the dominant, long-range antiferromagnetic order is remarkably similar in the two compounds and that the elect...

Nano-QSPR modeling often requires considering variety of factors, if neglected, may lead to erroneous result the study. Frequently, data turned out be inaccurate, incomplete, or fragmentary. Obviously, quality experimental directly depends on many factors: laboratory equipment, organization internal regulations, skills researchers, and so on. As a violations algorithms protocols initial streams...

Nanosized metal oxides dispersed polymer composites constitute a fascinating class of polymer composite materials. Synthesis of such composite materials through solvent casting enhances the polymer synthetic technology. Solvent casting method was used to prepare Cobalt oxide (Co3O4) dispersed Poly (methyl methacrylate) (PMMA) nano composite<span style="text-decoration: und...

We propose an unexplored class of absorbing materials for high-efficiency solar cells: heterostructures of transition-metal oxides. In particular, LaVO(3) grown on SrTiO(3) has a direct band gap ∼1.1  eV in the optimal range as well as an internal potential gradient, which can greatly help to separate the photogenerated electron-hole pairs. Furthermore, oxide heterostructures afford the flexibi...

In the Mott insulating phase of the transition metal oxides, the effective orbital-orbital interaction is directional both in orbital space and in real space. We discuss a classical realization of directional coupling in two dimensions. Despite extensive degeneracy of the ground state, the model exhibits partial orbital ordering in the form of directional ordering of fluctuations at low tempera...

Transitional metal oxide nanoparticles as advanced environment and energy materials require very well absorption performance to apply in practice. Although most metal oxides are based on crystalline, high activities can also be achieved with amorphous phases. Here, we reported the adsorption behavior and mechanism of methyl blue (MB) on the amorphous transitional metal oxide (Fe, Co and Ni oxid...

Nanosized metal oxides dispersed polymer composites constitute a fascinating class of polymer composite materials. Synthesis of such composite materials through solvent casting enhances the polymer synthetic technology. Solvent casting method was used to prepare Cobalt oxide (Co3O4) dispersed Poly (methyl methacrylate) (PMMA) nano composite<span style="text-decoration: und...

Reversible control of charge transport and magnetic properties without degradation is a key for device applications of transition metal oxides. Chemical doping during the growth of transition metal oxides can result in large changes in physical properties, but in most of the cases irreversibility is an inevitable constraint. Here we report a reversible control of charge transport, metal-insulat...

A novel device structure is developed, which uses easy-to-grow nano scaffold films to localize oxygen vacancies at vertical heterointerfaces. The strategy is to design vertical interfaces using two structurally incompatible oxides, which are likely to generate a high-concentration oxygen vacancy. Non-linear electroresistance at room temperature is demonstrated using these nano scaffold devices....