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ABO3 oxides with the perovskite-related structures are attracting significant interest due to their promising physical and chemical properties for many applications requiring tunable chemistry, including fuel cells, catalysis, and…
The present article describes the size induced changes in the structural arrangement of intrinsic defects present in chemically synthesized ZnO nanoparticles of various sizes. Routine X-ray diffraction (XRD) and Transmission Electron…
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…
X-ray diffraction studies showed that the structure of (Sr$_{1-x}$Pr$_x$)TiO$_3$ solid solutions at 300 K changes from the cubic $Pm3m$ to the tetragonal $I4/mcm$ with increasing $x$. The analysis of XANES and EXAFS spectra of the solid…
The ordered structure of binary alloy nanoparticles determines their magnetic and catalytic characteristics. In the alloys after annealing, one of the components preferentially segregates on the surface to reduce surface energy. This…
Cathode materials undergo various phase transitions during the charge/discharge process, and the structural transitions significantly affect the battery performance. Although phonon properties can provide a direct clue for structural…
We investigated the growth of titanium oxide two-dimensional (2D) nanostructures on Au(111), produced by Ti evaporation and post-deposition oxidation. Scanning tunneling microscopy and spectroscopy (STM and STS) and low-energy electron…
We have synthesized and characterized different stable phases of sodium cobaltates Na$_{x}$CoO$_{2}$ with sodium content $0.65<x<0.80$. We demonstrate that $^{23}$Na NMR allows to determine the difference in the susceptibility of the phases…
La-Co-Ni oxides were fabricated in the form of thin-film materials libraries by combinatorial reactive co-sputtering and analyzed for structural and functional properties over large compositional ranges: normalized to the metals of the film…
The spherically averaged structure function $\soq$ obtained from pulsed neutron powder diffraction contains both elastic and inelastic scattering via an integral over energy. The Fourier transformation of $\soq$ to real space, as is done in…
The increasing scientific and technological interest in nanoparticles has raised the need for fast, efficient and precise characterization techniques. Powder diffraction is a very efficient experimental method, as it is straightforward and…
By using the state-of-the-art microscopy and spectroscopy in aberration-corrected scanning transmission electron microscopes, we determine the atomic arrangements, occupancy, elemental distribution, and the electronic structures of…
Many crystalline materials show chemical short range order and relaxation of neighboring atoms. Local structural information can be obtained by analyzing the atomic pair distribution function (PDF) obtained from powder diffraction data. In…
By means of Diffusion Monte Carlo calculations, we obtained the complete phase diagrams of H$_2$ adsorbed on the outer surface of isolated armchair carbon nanotubes of radii ranging from 3.42 to 10.85 \AA. We only considered density ranges…
We perform a next-to-next-to-leading order (NNLO) analysis of nuclear parton distribution functions (nPDFs) using neutral current charged-lepton ($\ell ^\pm$ + nucleus) deeply inelastic scattering (DIS) data and Drell-Yan (DY) cross-section…
NaNiO$_2$ is a layered material consisting of alternating layers of NaO$_6$ and Jahn-Teller-active NiO$_6$ edge-sharing octahedra. At ambient pressure it undergoes a broad phase transition from a monoclinic to rhombohedral structure between…
We use a combination of neutron and X-ray total scattering measurements together with pair distribution function (PDF) analysis to characterise the variation in local structure across the orbital order--disorder transition in LaMnO$_3$. Our…
As is well known, the ground-state symmetry group of the water dimer switches from its equilibrium $C_{s}$-character to $C_{2h}$-character as the distance between the two oxygen atoms of the dimer decreases below $R_{\rm O-O}\sim 2.5$…
Polyhedral nanocrystals of <alpha>-Fe2O3 are successfully synthesized by annealing FeCl3 on silicon substrate at 1000 oC in the presence of H2 gas diluted with argon (Ar). Uniformly shaped polyhedral nanoparticles (diameter ~50-100 nm) are…
This article provides a comprehensive investigation on the chemical bonding, electronic structure, and spectroscopic properties of the lanarkite-type PSO structure from a computational perspective. Thus, different functionals in the field…