Electronic structure of spinel-typeLiV2O4

Electronic structure of spinel oxides: zinc aluminate and zinc gallate

The electronic structure of zinc aluminate (ZnAl2O4) and that of zinc gallate (ZnGa2O4) were studied by the self-consistent tight-binding linearized muffin-tin orbital method with the atomic sphere approximation. The calculated results predict these zinc-based spinel oxides to be direct-gap materials. The direct gap at 0 is found to be 4.11 eV for ZnAl2O4 and 2.79 eV for ZnGa2O4. With reference...

Electronic structure and bonding properties of cobalt oxide in the spinel structure

The spinel cobalt oxide Co3O4 is a magnetic semiconductor containing cobalt ions in Co2+ and Co3+ oxidation states. We have studied the electronic, magnetic, and bonding properties of Co3O4 using density functional theory (DFT) at the Generalized Gradient Approximation (GGA), GGA+U, and PBE0 hybrid functional levels. The GGA correctly predicts Co3O4 to be a semiconductor but severely underestim...

Characterization of the Electronic Structure of Spinel Superconductor LiTi2O4 using Synchrotron X-ray Spectroscopy

An Iridatropylium Cation: Investigation of Electronic Structure

A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...

Crystal structure of spinel-type Li0.64Fe2.15Ge0.21O4

Spinel-type Li0.64Fe2.15Ge0.21O4, lithium diiron(III) germanium tetra-oxide, has been formed as a by-product during flux growth of an Li-Fe-Ge pyroxene-type material. In the title compound, lithium is ordered on the octa-hedral B sites, while Ge(4+) orders onto the tetra-hedral A sites, and iron distributes over both the octa-hedral and tetra-hedral sites, and is in the trivalent state as deter...