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Electronic properties and atomic structures of W, N, S, W/N, and W/S dopings of anatase TiO_2 have been systematically investigated using the density functional theory (DFT). The exchange and correlation effects have been treated with Heyd,…
The c(6x2) is a reconstruction of the SrTiO3(001) surface that is formed between 1050-1100oC in oxidizing annealing conditions. This work proposes a model for the atomic structure for the c(6x2) obtained through a combination of results…
Due to the vast chemical space, discovering materials with a specific function is challenging. Chemical formulas are obligated to conform to a set of exacting criteria such as charge neutrality, balanced electronegativity, synthesizability,…
The classification of topological materials is revisited using advanced computational workflows that integrate hybrid density functional theory calculations with exact Hartree-Fock exchange. Unlike previous studies, our workflow optimizes…
The energetics of mixing and defect ordering in solid solutions of fluorite-structured ThO$_{2}$ with oxides of trivalent cations (Sc, In, Y, Nd, La) are investigated by electronic density-functional-theory (DFT). Through DFT calculations…
At large values of $x$ the parton distribution functions (PDFs) of the proton are poorly constrained and there are considerable variations between different global fits. Data at such high $x$ have already been published by the ZEUS…
The main aim of research is to investigate the physical features of spatial distribution of the adsorbed radioactive chemical elements and their isotopes in the granular filtering medium in the iodine air filters of the type of AU1500 in…
Symmetry-adapted distortion modes provide a natural way to describe distorted structures derived from higher-symmetry parent phases. Structural refinements using symmetry-mode amplitudes as fit variables have been used for at least 10 years…
An all-sky sample of 1227 visual binaries based on Washington Double Star catalogue is constructed to infer the IMF, mass ratio, and projected distance distribution with a dedicated population synthesis model. Parallaxes from Gaia DR2 and…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
Parton distribution function (PDF) at small $x$ in a fast-moving proton is investigated within an upgraded parton model that includes parton splitting with branching cascades and parton fusion. In the region of moderately small $x$, we…
An approach is described for studying texture in nanostructured materials. The approach implements the real space texture PDF, txPDF, laid out in [Gong and Billinge (2018) arXiv:1805.10342 [cond-mat]]. It is demonstrated on a fiber textured…
Supported carbon nanosheets and carbon nanotubes served as sacrificial templates for preparing spacious TiO2 photocatalytic thin films. Amorphous TiO2 was deposited conformally on the carbonaceous template material by atomic layer…
A series of density functional theory (DFT) simulations was performed to investigate the approach, contact, and subsequent separation of two atomically flat surfaces consisting of different materials. Aluminum (Al) and titanium nitride…
The properties of crystals consisting of several components can be widely tuned. Often solid solutions are produced, where substitutional or interstitional disorder determines the crystal thermodynamic and mechanical properties. The…
The formation energies of the oxygen vacancy and titanium interstitial in rutile TiO2 were calculated by the screened exchange (sX) hybrid density functional method, which gives a band gap of 3.1 eV, close to the experimental value. The O…
In this work we study the optical properties, by means of the transfer matrix method, of one-dimensional photonic crystals in which layers of silica nanoparticles are alternated with layers of indium tin oxide nanoparticle (ITO) / titania…
Barium titanate-based perovskites are important candidates for lead-free dielectric and electromechanical technologies. In Zr-substituted BaTiO$_3$ (BZT), functional behavior is usually discussed in terms of the average Zr concentration,…
The wealth of properties of titanium dioxide relies on its various polymorphs and on their mixtures coupled with a sensitivity to crystallographic orientations. It is therefore pivotal to set out methods that allow surface structural…
High-energy proton-proton collisions at the LHC offer a stringent test of Quantum Chromodynamics (QCD) in the small-$x$, gluon-dominated regime. This study focus on a minimal, gluon-driven framework to describe the charged-particle…