Related papers: Pair distribution function analysis driven by atom…
The presence of oxygen vacancy, as well as ordering of vacancies plays an important role in determining the electronic, ionic and thermal transport properties of many transition metal oxide materials. Controlling the concentration of oxygen…
The non-singlet helicity quark parton distribution functions (PDFs) of the nucleon are determined from lattice QCD, by jointly leveraging pseudo-distributions and the distillation spatial smearing paradigm. A Lorentz decomposition of…
We present a pair distribution function (PDF) analysis from neutron diffraction data of the Ni$_{1-x}$V$_x$ alloy in the Ni-rich regime. Such structural study aims to clarify the origin of the magnetic inhomogeneities associated with the…
We demonstrate that memristive devices can be fabricated by tip-induced oxidation of thin metallic films using atomic force microscope. Electrical measurements of such prepared Ti/TiOx/Ti test structures confirmed their memristive behavior…
A combination of Scanning Tunneling Microscopy/Spectroscopy and Density Functional Theory (DFT+U) is used to characterize excess electrons in TiO$_2$ rutile and anatase, two prototypical materials with identical chemical composition but…
The probability distribution function (PDF) of the mass surface density is an essential characteristic of the structure of molecular clouds or the interstellar medium in general. Observations of the PDF of molecular clouds indicate a…
The mechanical loss angle of amorphous TiO$_2$-doped GeO$_2$ can be lower than 10$^{-4}$, making it a candidate for Laser Interferometer Gravitational-wave Observatory (LIGO) mirror coatings. Amorphous oxides have complex atomic structures…
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…
By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…
Reducing coating thermal noise in future gravitational-wave detectors requires identifying the atomic motifs that control mechanical loss in amorphous optical coatings. We combine grazing-incidence X-ray pair distribution function…
We report current status of global analyses on nuclear parton distribution functions (NPDFs). The optimum NPDFs are determined by analyzing high-energy nuclear reaction data. Due to limited experimental measurements, antiquark modifications…
We discuss the physical nature of quasi-PDFs, especially the reasons for the strong nonperturbative evolution pattern which they reveal in actual lattice gauge calculations. We argue that quasi-PDFs may be treated as hybrids of PDFs and the…
The change in materials properties subjected to irradiation by highly energetic particles strongly depends on the irradiation dose rate. Atomistic simulations can in principle be used to predict microstructural evolution where experimental…
Parton distribution functions (PDFs) describe universal properties of bound states and allow us to calculate scattering amplitudes in processes with large momentum transfer. Calculating PDFs involves the evaluation of matrix elements with a…
We report a classical interatomic force field for TiO$_2$, which has been parameterized using density functional theory forces, energies, and stresses in the rutile crystal structure. The reliability of this new classical potential is…
High real-space resolution atomic pair distribution functions (PDFs) have been obtained from ZnSe(1-x)Te(x) using neutron powder diffraction. Distinct Zn-Se and Zn-Te nearest neighbor (nn) bonds, differing in length by delta_r=…
The silo discharge process is studied by molecular dynamics simulations. The development of the velocity profile and the probability density function for the displacements in the horizontal and vertical axis are obtained. The PDFs obtained…
Structural modelling of octahedral tilts in perovskites is typically done using the symmetry constraints of the resulting space group. In most cases, this introduces more degrees of freedom than those strictly necessary to describe only the…
Thin films of amorphous (a)-TiO2 are ubiquitous as photocatalysts, protective coatings, photoanodes and in memory application, where they are exposed to excess electrons and holes. We investigate trapping of excess electrons and holes in…
Realistic models of amorphous ZrO2 are generated in a ``melt-and-quench'' fashion using ab-initio molecular dynamics in a plane-wave pseudopotential formulation of density-functional theory. The structural properties of the resulting…