Related papers: Uranium oxides investigated by X-ray absorption an…
By first-principles LSDA+U calculations, we revealed that the current physical picture of defective uranium dioxide suggested solely by neutron diffraction analysis is unsatisfactory. An understanding based on quantum theory has been…
We present a systematic first-principles study of the structural and vibrational properties of perovskite-structure EuTiO3. Our calculated phonon spectrum of the high-symmetry cubic structural prototype shows strong M- and R-point…
We investigate the effect of temperature on the electronic and crystal structures of Ca1-xSrxRuO3 via the evolution of O 1s core level spectra as a function of temperature and composition, x. O 1s spectra in SrRuO3 exhibit a dominant sharp…
The electronic and magnetic structures of A2CrN3 (A = Ce, U) ternary compounds calculated based on band magnetism within DFT exhibit different behaviors of the nf elements (n = 4, 5 resp.). Charge analysis allows to formally express the two…
Measurements by high-resolution electron energy-loss spectroscopy (HREELS) of NaxCoO2 reveal spectral features that differ remarkably between the metallic Na0.33CoO2 and the charge-ordered insulator Na0.5CoO2. Calculations by density…
We report the first high pressure measurement of the Fe K-edge in hematite (Fe$_2$O$_3$) by X-ray absorption spectroscopy in partial fluorescence yield geometry. The pressure-induced evolution of the electronic structure as Fe$_2$O$_3$…
Collisions of deformed uranium nuclei provide a unique opportunity to study the spatial dependence of charmonium in-medium effects. By selecting the orientations of the colliding nuclei, different path lengths through the nuclear medium…
The dynamical mean-field theory of the three-band model of copper-oxide superconductors is used to calculate the doping dependence of the intensity of the oxygen K-edge x-ray absorption spectra of high-$T_c$ copper oxide superconductors.…
The electronic structure in alkaline earth AeO (Ae = Be, Mg, Ca, Sr, Ba) and post-transition metal oxides MeO (Me = Zn, Cd, Hg) is probed with oxygen K-edge X-ray absorption and emission spectroscopy. The experimental data is compared with…
Antineutrino spectra of fissile isotopes calculated using summation method being used to fit experimental spectra got in several experiments. Summation method was used with the possibility of changing individual spectrum shape of unknown…
Magnetometry measurements of Fe/U and Ni/U bilayer systems reveal a non-monotonic dependence of the magnetic anisotropy for U thicknesses in the range 0 nm - 8 nm, with the Fe/U bilayers showing a more prominent effect as compared to Ni/U.…
The changes in the electronic structure of V2O3 across the metal-insulator transition induced by temperature, doping and pressure are identified using high resolution x-ray absorption spectroscopy at the V pre K-edge. Contrary to what has…
Molecular oxygen, nitrogen, and ozone have been detected in the Solar System. They are also expected to be present in ice-grain mantles within star-forming regions. Laboratory experiments that simulate energetic processing (ions, photons,…
We present a joint theoretical and experimental study of the oxygen $K$-edge spectra for LaFeO$_3$ and homovalent Ni-substituted LaFeO$_3$ (LaFe$_{0.75}$Ni$_{0.25}$O$_3$), using first-principles simulations based on density-functional…
Quadrupole and octupole deformation energy surfaces, low-energy excitation spectra, and electric transition rates in eight neutron-rich isotopic chains -- Ra, Th, U, Pu, Cm, Cf, Fm, and No -- are systematically analyzed using a…
The neutronic properties of UO2-BeO fuel with various claddings are investigated through the Monte Carlo method and the Linear Reactivity Model. A second order polynomial function is suggested to describe the relationship between the…
D. J. Antonio et al. report an x-ray diffraction experiment on uranium dioxide at high-magnetic field and low temperature. The authors have apparently not realized that the diffraction data actually shows unambiguously the presence of a…
Resonant x-ray scattering is performed near the Mn K-absorption edge for an epitaxial thin film of BiMnO3. The azimuthal angle dependence of the resonant (003) peak (in monoclinic indices) is measured with different photon polarizations;…
In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…
Based on geometry optimization and magnetic structure investigations within density functional theory, unique uranium nitride fluoride UNF, isoelectronic with UO2, is shown to present peculiar differentiated physical properties. Such…