Related papers: Rietveld refinement and electron density distribut…
Low-dimensional copper oxide lattices naturally manifest electronic states with strong short range quantum entanglement, which are known to lead to remarkable emergent material properties. However the nanometer scale many-body wavefunction…
The D2O ice VI to ice XV hydrogen ordering phase transition at ambient pressure is investigated in detail with neutron diffraction. The lattice constants are found to be sensitive indicators for hydrogen ordering. The a and b lattice…
Magnetic and crystal structures of superconducting X yFe 2-xSe 2 (X= Rb and K with Tc=31.5 K and 29.5 K) have been studied by neutron powder diffraction at room temperature. Both crystals show ordered iron vacancy pattern and the crystal…
We present results of hard X-ray angle-resolved photoemission spectroscopy and photoemission diffraction measurements performed on high-quality single crystals of the valence transition compound EuPd$_2$Si$_2$ for temperatures 25~K $\leq$ T…
We report a resonant inelastic x-ray scattering (RIXS) study of charge excitations in the electron-doped high-Tc superconductor Nd1.85Ce0.15CuO4. The intraband and interband excitations across the Fermi energy are separated for the first…
Recent advances in quantum crystallography have shown that, beyond conventional charge density refinement, a one-electron reduced density matrix (1-RDM) satisfying N-representability conditions can be reconstructed using jointly…
TiCoSb1+x (x=0.0, 0.01, 0.02, 0.03, 0.04, 0.06) samples have been synthesized, employing solid state reaction method followed by arc menting. Theoretical calculations, using Density Functional Theory (DFT) have been performed to estimate…
Monte-Carlo simulation calculation have been performed for 855 MeV electrons channeling in (110) planes of a diamond single crystal. The continuum potential picture has been utilized. Both, the transverse potential and the angular…
We present a detailed study on the charge ordering (CO) transition in GdBaCo2O5 system by combining high resolution synchrotron powder/single crystal diffraction with electron paramagnetic resonance (EPR) experiments as a function of…
The investigation of the penetration depth \lambda_{ab}(T,p) in YBa_2Cu_3O_{7-x} crystals allowed to observe the following features of the superfluid density n_s(T,p)\propto \lambda_{ab}^{-2}(T,p) as a function of temperature T<Tc/2 and…
Electron transport is studied in surface oxidized single-crystal copper thin films with a thickness of up to 5.6 nm by applying density functional theory and density functional tight binding methods to determine electron transport…
We present Synchrotron XRD measurements on powdered single crystal samples of BaFe2-xRuxAs2 samples, as a function of Ru content at room temperature. The Rietveld refinements reveal that the a-axis increases with Ru substitution, while the…
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…
All underdoped high-temperature cuprate superconductors appear to exhibit charge density wave (CDW) order, but both the underlying symmetry breaking and the origin of the CDW remain unclear. We use X-ray diffraction to determine the…
Twisted heterostructures of two-dimensional crystals offer almost unlimited scope for the design of novel metamaterials. Here we demonstrate a room-temperature ferroelectric semiconductor that is assembled using mono- or few- layer MoS2.…
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…
We report resonant inelastic x-ray measurements of insulating La$_2$CuO$_4$ and Sr$_2$CuO$_2$Cl$_2$ taken with the incident energy tuned near the Cu K absorption edge. We show that the spectra are well described in a shakeup picture in 3rd…
The recently developed information-theoretic approach to crystallographic symmetry classifications and quantifications in two dimensions (2D) from digital transmission electron and scanning probe microscope images is adapted for the…
We have grown intermetallic ErPd$_2$Si$_2$ single crystals employing laser-diodes with the floating-zone method. The temperature-dependent crystallography was determined using synchrotron and in-house X-ray powder diffraction measurements…
Herein we report on the thermal expansions and temperature-dependent crystal structures of select ternary carbide MAX phases in the Ti-Al-C phase diagram in the 100-1000 deg C temperature range. A bulk sample containing 38 wt.% Ti5Al2C3,…