Electronic structure of ilmenite:X-ray absorption and DFT study

Electronic structure of ilmenite: X-ray absorption and DFT study

The experimental Ti K-edge X-ray absorption near edge structure (XANES) spectrum of the mineral ilmenite was recorded. The theoretical Ti K-XANES spectra of ilmenite were simulated using both the self-consistent real-space full-multiple scattering theory within the muffin-tin approximation for the potential shape and the full-potential finite difference method. The comparison of the theoretical...

TD-DFT Calculations, Electronic Structure, Biological Activity, NBO, NLO Analysis and Electronic Absorption Spectra of Some 3-Formylchromone Derivatives

The electronic structure and spectra of 3-formylchromone and some of its derivatives are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–6 are planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-Vis region, in both ethanol (as polar solven...

Electronic structure of InN studied using soft x-ray emission, soft x-ray absorption, and quasiparticle band structure calculations

The electronic structure of wurtzite InN 0001̄ thin films has been studied using a combination of soft x-ray emission and absorption spectroscopies. We measured the elementally and orbitally resolved InN valence and conduction bands by recording the N K-edge spectra. Theoretical calculations of the N 2p partial density of states were performed within the GW framework of many body perturbation th...

An x-ray absorption and photoemission study of the electronic structure of Ni porphyrins and Ni N-confused porphyrin.

Investigations of chemical bonding and electronic structure features for polycrystalline (porphyrinato)nickel (II) (NiP, the simplest Ni porphyrin), (5,10,15,20-tetraphenylporphyrinato)nickel (II) (NiTPP) and (2-aza-21-carba-5,10,15,20-tetraphenylporphyrinato)nickel (II) (N-confused NiTPP, NiNCTPP) have been performed by means of high-resolution soft x-ray absorption and x-ray photoemission spe...

Soft x-ray absorption and emission spectra and the electronic structure of the Ba2YCu3O7-x superconductor.