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LDA+DMFT (Local Density Approximation combined with Dynamical Mean-Field Theory) computation scheme has been used to calculate spectral properties of LaFeAsO – the parent compound of the new high-T c iron oxypnictides. The average Coulomb repulsion ¯ U =3÷4 eV and Hund's exchange J=0.8 eV parameters for iron 3d electrons were calculated using the first(More)
Resonant x-ray emission spectroscopy (XES) measurements at Fe L(2,3) edges and electronic structure calculations for LiFeAs and NaFeAs are presented. Experiment and theory show that in the vicinity of the Fermi energy, the density of states is dominated by contributions from Fe 3d states. The comparison of Fe L(2,3) XES with spectra of related FeAs(More)
A VO 2 single-crystal has been subject of a combined investigation by high resolution x-ray photoelectron spectroscopy (XPS), x-ray emission spectroscopy (XES) with both electron and energy-selective x-ray excitation (VLα-, VKβ 5-and OKα-emission) and x-ray absorption spectroscopy (XAS) (O1s). We performed first principles tight-binding LMTO band structure(More)
We demonstrate that the electronic structure of mesoporous silicon is affected by adsorption of nitro-based explosive molecules in a compound-selective manner. This selective response is demonstrated by probing the adsorption of two nitro-based molecular explosives (trinitrotoluene and cyclotrimethylenetrinitramine) and a nonexplosive nitro-based aromatic(More)
We present experimental and theoretical evidence that varying the local environment and physical structure of dried DNA has a direct impact on its electronic structure. By preparing samples of DNA in various solutions, it was possible to alter the type of ions present during the production of the DNA samples. These variations resulted in differences in the(More)
The electronic structure of Zn 1−x Co x O ͑x = 0.02, 0.06, and 0.10͒ diluted magnetic semiconductors is investigated using soft x-ray emission spectroscopy and first-principles calculations. X-ray absorption and emission measurements reveal that most Co dopants are incorporated at the Zn sites and that free charge carriers are absent over a wide range of Co(More)
We present metal 3s x-ray photoelectron spectra of different transition metal oxides. The values of the 3s exchange splitting for the 3d metal oxides are given as a function of the 3d electron number in the ground state. The spectra were analysed using the simple two-configuration model of the interatomic configuration mixing. The change of the 3s spectra(More)
This study reports a scalable and economical method to open a band gap in single layer graphene by deposition of cobalt metal on its surface using physical vapor deposition in high vacuum. At low cobalt thickness, clusters form at impurity sites on the graphene without etching or damaging the graphene. When exposed to oxygen at room temperature, oxygen(More)