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Room temperature powder x-ray diffraction measurements have been carried out on polycrystalline samples of CuxV2O5 with x = 0.33, 0.40, 0.50, 0.55 and 0.60, prepared by solid state reaction in evacuated quartz tubes. All the samples were…
We present neutron diffraction analysis of BaFe$_2$(As$_{1-x}$P$_x$)$_2$ over a wide temperature (10 to 300 K) and compositional ($0.11 \leq x \leq 0.79$) range, including the normal state, the magnetically ordered state, and the…
Using first-principles density functional theory calculations in combination with the climbing-image nudged elastic band method, we investigated the adsorption, desorption, and diffusion of atomic chlorine and molecular chlorine on the Al…
We report direct experimental evidence of antiferroelectric to paraelectric phase transition under pressure in NaNbO3 using neutron diffraction at room temperature. The paraelectric phase is found to stabilize above 8 GPa and its crystal…
A kinetic Monte Carlo approach is applied to study physical mechanisms responsible for the breakup of nanowires with the diamond cubic crystal structure into a chain of nanoparticles discovered in preceding experiments on Silicon nanowires.…
The effect of the nitrided layer introduced by NO annealing on the electronic structure and carrier scattering property of the 4H-SiC(0001)/SiO$_2$ interface is investigated by the density functional theory calculation using the interface…
High real-space resolution atomic pair distribution functions (PDF)s from the alloy series Ga_1-xIn_xAs have been obtained using high-energy x-ray diffraction. The first peak in the PDF is resolved as a doublet due to the presence of two…
High angular resolution diffusion imaging data is the observed characteristic function for the local diffusion of water molecules in tissue. This data is used to infer structural information in brain imaging. Nonparametric scalar measures…
A major challenge in materials science is the determination of the structure of nanometer sized objects. Here we present a novel approach that uses a generative machine learning model based on diffusion processes that is trained on 45,229…
Bimetallic nanoalloys such as nanoparticles and nanowires are attracting significant attention due to their vast potential applications such as in catalysis and nanoelectronics. Notably, Pd-Pt nanoparticles/nanowires are being widely…
Transition metal aluminum nitrides are a technologically important class of multifunctional ceramics, however, the HfAlN system remains largely unexplored. We investigate phase stability, nanostructure design, and mechanical behavior of…
One-dimensional kagome strip chains share much of the same frustrated structural motif as two-dimensional kagome antiferromagnets, making them valuable for deepening our understanding of kagome lattice magnetism. In this paper, we report…
Nanoparticles (NPs) which combine several magnetic phases offer wide perspectives for cutting edge applications because of the high modularity of their magnetic properties. Besides the addition of the magnetic characteristics intrinsic to…
We have applied the diffusion quantum Monte Carlo (DMC) method to calculate the cohesive energy and the structural parameters of the binary oxides CaO, SrO, BaO, Sc2O3, Y2O3 and La2O3. The aim of our calculations is to systematically…
Al NPs are synthesized by laser ablation of a bulk Al target immersed into liquid ethanol saturated with hydrogen at atmospheric pressure. The nanoparticles possess a well-distinguished core-shell structure. High Resolution Transmission…
We extend the existing leading (LO), next-to-leading (NLO), and next-to-next-to-leading order (NNLO) NNPDF4.0 sets of parton distribution functions (PDFs) to approximate next-to-next-to-next-to-leading order (aN$^3$LO). We construct an…
In this study, the structural, electronic and vibrational properties of thinnest possible Cadmium crystal are investigated by performing first-principle calculations. Total energy optimization and dynamic stability calculations reveal that…
We examine the equations to obtain atomic pair distribution functions (PDFs) from x-ray, neutron and electron powder diffraction data with a view to obtaining reliable and accurate PDFs from the raw data using a largely \emph{ad hoc}…
The architecture of novel metallic mesostructures obtained via self-organization of growing nanowires has been investigated. Seashell, fungus and lotus leafshaped structures are reproducibly formed by programmable pulse current…
We present a new set of parton distribution functions (PDFs) based on a fully global dataset and machine learning techniques: NNPDF4.0. We expand the NNPDF3.1 determination with 44 new datasets, mostly from the LHC. We derive a novel…