Related papers: Ruthenium-Europium configuration in the Eu2Ru2O7 p…
X-ray absorption and resonant X-ray emission measurements at the O 1s edge of the uranium oxides UO2, U3O8 and UO3 are presented. The spectral shapes of the O K{\alpha} X-ray emission spectra of UO3 exhibit significant excitation energy…
Ruthenium trichloride is the subject of many recent experimental and theoretical studies. Johnson et al. infer a candidate for the magnetic structure (Cc2/m) from results gathered in an extensive set of experiments on an untwined sample of…
The electronic state of carbon in trigonal prismatic environment of rheniums was studied with electron localization function and was shown to be characterized by sp2 hybridisation and oxidation state minus 4.
We perform first-principles calculations of electronic structure and optical properties for UO2 and PuO2 based on the density functional theory using the generalized gradient approximation (GGA)+\emph{U} scheme. The main features in…
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…
In the present work, we investigate the applicability of the LSDA+$U$ method in understanding the electronic and magnetic properties of a geometrically frustrated ZnV$_2$O$_4$ compound, where the delicate balance of electrons, lattice,…
Taken together, time-reversal and spatial inversion symmetries impose a two-fold spin degeneracy of the electronic states in crystals. In centrosymmetric materials, this degeneracy can be lifted by introducing magnetism, either via an…
The rational combination of existing magnetic topological compounds presents a promising route for designing new topological materials. We report the synthesis and comprehensive characterization of the layered quaternary intergrowth…
Rutile TiO2 is a paradigmatic transition metal oxide with applications in optics, electronics, photocatalysis, etc., that are subject to pervasive electron-phonon interaction. To understand how energies of its electronic bands, and in…
The electronic structure of the ferromagnetic semiconductor EuO is investigated by means of spin- and angle-resolved photoemission spectroscopy (spin-ARPES) and density functional theory. EuO exhibits unique properties of hosting both…
We have studied the electronic and magnetic properties of the A- and B-site-ordered perovskite CaCu3Re2Fe2O12 within the density-functional theory using the generalized gradient approximation (GGA) with the consideration of strong Coulomb…
Surface-bound porphyrins are promising candidates for molecular switches, electronics and spintronics. Here, we studied the structural and the electronic properties of Fe-tetra-pyridil-porphyrin adsorbed on Au(111) in the monolayer regime.…
We investigate the impact of combined electric and magnetic fields on the structure of ultralong-range polar Rydberg molecules. Our focus is hereby on the parallel as well as the crossed field configuration taking into account both the…
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 present a detailed study of the magnetic and electronic properties of U$_2$Rh$_3$Si$_5$, a material that has been demonstrated to exhibit a first order antiferromagnetic phase transition. From a high magnetic field study, together with…
Ab-initio, self-consistent electronic energy bands of rutile TiO2 are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density functional…
Recent electronic structure calculations for the prototypical lowdimensional cuprate compounds CaCuO2 ans SrCuO2 performed by Wu et. al. (J. Phys.: Condens. Matter v. 11 p.4637 (1999))are critically reconsidered, applying high precision…
This paper contains both recently published and original results concerning the electronic structure, bonding and relevant properties of (Mg-Al)B2. We analyse the electronic structure formation of bulk and surface states, study the nuclear…
An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density functional theory. The analysis of the elastic constants and…
The relativistic energy-band calculations have been carried out for UFeGa_{5}, UCoGa_{5} and URhGa_{5} under the assumption that 5f-electrons are itinerant. A hybridization between the U 5f state and Ga 4p state occurs in the vicinity of…