Related papers: Ruthenium-Europium configuration in the Eu2Ru2O7 p…
We address the concomitant metal-insulator transition (MIT) and antiferromagnetic ordering in the novel pyrochlore iridate Eu2Ir2O7 by combining x-ray absorption spectroscopy, x-ray and neutron diffractions and density functional theory…
The electronic structure of the cubic and (high pressure) hexagonal phases of Eu2O3 have been investigated by mean of full potential linearized augmented plane wave calculations, within the LDA+U method. For the cubic phase, the comparison…
We have performed first-principle calculations of the electronic structure and exchange couplings for the nanotube compound Na$_{2}$V$_{3}$O$_{7}$ using the LDA+U approach. Our results show that while the intra-ring exchange interactions…
In terms of a semi-phenomenological exchange charge model, we have obtained estimates of parameters of the crystal field and parameters of the electron-deformation interaction in terbium titanate Tb2Ti2O7 with a pyrochlore structure. The…
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…
The Eu-based compound, EuCu2As2, crystallizing in the ThCr2Si2-type tetragonal structure, has been synthesized and its magnetic behavior has been investigated by magnetization (M), heat-capacity (C) and electrical resistivity (rho)…
We report on the crystal structure, physical properties, and electronic structure calculations for the ternary pnictide compound EuCr2As2. X-ray diffraction studies confirmed that EuCr2As2 crystalizes in the ThCr2Si2-type tetragonal…
Plutonium is the most exotic and mysterious element in the periodic table. It has 6 metallic phases and peculiar physical properties not yet understood. One of the most intriguing properties of Pu is that relatively small changes of…
The properties of the electronic ground state of the polar and paramagnetic europium-$S$-state-atom molecules have been investigated. Ab initio techniques have been applied to compute the potential energy curves for the…
The magnetic properties of the pyrochlore iridate material Eu$_2$Ir$_2$O$_7$ (5$d^5$) have been studied based on the first principle calculations, where the crystal field splitting $\Delta$, spin-orbit coupling (SOC) $\lambda$ and Coulomb…
The crystal structure of Rb$_2$Ru$_2$O$_7$.H$_2$O was determined by three-dimensional electron diffraction from the individual crystallites of a solid-state powder product. Rb$_2$Ru$_2$O$_7$.H$_2$O crystallizes in space group…
We conducted a joint experimental-theoretical investigation of the high-pressure chemistry of europium polyhydrides at pressures of 86-130 GPa. We discovered several novel magnetic Eu superhydrides stabilized by anharmonic effects: cubic…
Magnetism of ruthernium pyrochlore oxides A2Ru2O7 (A = Hg, Cd, Ca), whose electronic properties within a localized ion picture are characterized by non-degenerate t2g orbitals (Ru5+, 4d3) and thereby subject to geometrical frustration, has…
Following the recent report of superconductivity in the bilayer nickelate La$_{3}$Ni$_{2}$O$_{7}$ under pressure, we present an analysis of the electronic and magnetic properties of La$_{3}$Ni$_{2}$O$_{7}$ as a function of pressure using…
In a comprehensive study, we investigate the electronic scattering effects in EuFe$_{2}$(As$_{1-x}$P$_{x}$)$_{2}$ by using Fourier-transform infrared spectroscopy. In spite of the fact that Eu$^{2+}$ local moments order around $T_\text{Eu}…
The density functional theory with generalized gradient approximation has been used to investigate the electronic structure of gadolinium pyrochlore A2Zr2O7 (A=Gd, Nd) ceramic synthesized in polycrystalline form by solid state reaction.…
The magnetic structure of RuO2 and the Ru atomic configuration are unknown. A magnetic structure is inferred by confronting measured and calculated Bragg diffraction patterns and adjusting the latter to achieve satisfactory agreement. An…
We have performed an extensive test of the ability of density functional theory within several approximations for the exchange-correlation functional, local density approximation+Hubbard $U$ and local density approximation + dynamic mean…
By means of first-principles calculations we study the structural and electronic properties of a superlattice made of Sr2RuO4 and Sr3Ru2O7 ruthenate oxides. Due to the symmetry mismatch of the two systems a significant structural…
We introduce a method to analyze the effect of hybridization by shifting corresponding atomic levels using external potentials. Based on this approach, we study perovskite ruthenates,\ and unambiguously identify that the covalency between…