相关论文: Carbon in the trigonal prismatic environment of rh…
The magnetic and electronic properties of Eu2Ru2O7 are discussed in terms of the local ruthenium and europium coordinations, electronic band structure calculations and molecular orbital energy levels. A preliminary electronic structure was…
Hybridization effects play a crucial role in determining the electronic properties of hybrid inorganic/organic interfaces. To gain insight into these important interactions, we perform a first-principles study based on hybrid…
We report the complex magnetic phase diagram and electronic structure of Cr2(Te1-xWx)O6 systems. While compounds with different x values possess the same crystal structure, they display different magnetic structures below and above xc =…
The electronic structure and magnetism of chromia (corundum-type Cr2O3) are studied using full-potential first-principles calculations. The electronic correlations are included within the LSDA+U method. The energies of different magnetic…
The behavior of electrons in the conduction band of TiO2 and other transition-metal oxides is key to the many applications of these materials. Experiments seem to produce conflicting results: optical and spin-resonance techniques reveal…
We have investigated the structural and electronic properties of phosphorescent planar platinum(II) complexes at the interface of Au(111) with submolecular resolution using combined scanning tunneling microscopy and spectroscopy as well as…
Three different CrNi2 complexes were synthesized. They differ from each other by the nature of the terminal ligand and of the counter anion : [Cr(CN)4[CN-Ni(tetren)]2]Cl, that crystallizes in two different crystallographic systems and…
We study the spin-dependent electronic structure of UTe and UT_{2}Si_{2} (T=Cu and Mn) compounds with a combination of x-ray magnetic circular dichroism measurements and first principle calculations. By exploiting the presence of sizable…
Due to electron-nucleus weak interaction, atomic bound states with different parities turn out to be mixed. We discuss a prospect for measuring the mixing parameter between the nearly degenerate metastable states 1s_{1/2} 2s_{1/2} : J = 0…
The electronic structure of C_(4N+2) carbon rings exhibits competing many-body effects of Huckel aromaticity, second-order Jahn-Teller and Peierls instability at large sizes. This leads to possible ground state structures with aromatic,…
Linear chains made by a single row of sp-hybridized carbon are predicted to display fascinating mechano-electronic properties connected with their termination and stabilization inside realistic carbon structures. The present work describes…
We report the production and characterization of a form of amorphous carbon films with sp/sp2 hybridization (atomic fraction of sp hybridized species > 20%) where the predominant sp bonding appears to be (=C=C=)n cumulene. Vibrational and…
X-ray magnetic circular dichroism spectroscopy has been used to characterize the electronic structure and magnetic moment of Cr$_2^+$. Our results indicate that the removal of a single electron from the $4s\sigma_g$ bonding orbital of…
GICs doped with elements containing d and f orbitals have been studied rarely. We control the distribution and density of intercalated actinide metals (Th, U and Pu), and consider the effect of changing the distance of two adjacent carbon…
The oxidation state of titanium in titanium dioxide is commonly assumed to be +4. This assumption is used ubiquitously to rationalize phenomena observed with TiO2. We present a comprehensive electronic structure investigation of Ti ions,…
Laser heating of rhenium in a diamond anvil cell to 3000 K at about 200 GPa results in formation of two previously unknown rhenium carbides, hexagonal WC-type structured ReC and orthorhombic TiSi2-type structured ReC2. The Re-C slid…
The phenomenon of polarization of nuclei in the process of stimulated recombination of atoms in the field of circularly polarized laser radiation is considered. This effect is considered for the case of the proton-electron beams used in the…
We deduce a model relevant for the description of the ferromagnetic half-metal Chromium dioxide ($CrO_{2}$), widely used in magnetic recording technology. The model describes the effect of dynamical, local orbital correlations arising from…
We first exploit the spin symmetry relation $f^{\rm xc}_{s\bar s} (\zeta)=f^{\rm xc}_{\bar s s}(-\zeta)$ for the exact exchange correlation kernel $f^{\rm xc}_{s\bar s}(\zeta)$ in an inhomogeneous many electron system with arbitrary spin…
We use first principles simulations to investigate the electronic properties of a set of carbon nanocages with a bipartite structure. These nanocages are exclusively formed by hexagonal and tetragonal rings and we show they feature frontier…