Electronic structures of normal and inverse spinel ferrites from first principles

Carbon K edge structures of molecular crystals from first-principles: A comparison between phenanthrene and anthracene

By means of ab-initio calculations on the basis of the FPLAPW method, we compared the energy loss near edge structure (ELNES) of carbon K edges in crystalline phenanthrene and its isomer, anthracene. In these two organic compounds, different non-equivalent carbon atoms can result in distinct K edge spectra due to the different carbon-carbon bond lengths, as a characteristic behavior of the mole...

First principles calculations of the electronic structures of magnetic compounds

Electronic properties of oligoacenes from first principles

We present the electronic band structures and dielectric tensors for a series of crystalline linear oligoacenes—i.e., naphthalene, anthracene, tetracene, and pentacene—calculated within the density functional framework. The band dispersions, the effective charge carrier masses, and the optical response are discussed as a function of the oligomer length compared to previously reported calculatio...

Mixed-Valence Defect Ferrites : a New Family of Fine Powders and Thin Films of Spinel Ferrites

When highly divided spinel fenites become reactive enough with oxygen, to allow the oxidation of the Fe ions at low temperature and of substitute cations too, when these cations are capable of different valence states. We prepared fine particles of spinel ferrites substituted by Mn, Mo, Cu, by "chimie douce", especially from oxalate precursors and used them to reveal and to study the oxido-redu...

Lattice anisotropy, electronic and chemical structures of uranyl carbonate, UO2CO3, from first principles

Band theoretical results are presented on UO2CO3, based on computations within the density functional theory. The equation of state is obtained with equilibrium lattice properties in agreement with experiment. For isotropic volume change the bulk modulus amounts to 176 GPa. A higher value for anisotropic compression along the linear uranyl characterizes its incompressibility. The electronic ban...