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The properties of ferroelectric materials, such as lead zirconate titanate (PZT), are heavily influenced by the interaction of defects with domain walls. These defects are either intrinsic, or are induced by the addition of dopants. We…
Atomic transport underpins the performance of materials in technologies such as energy storage and electronics, yet its simulation remains computationally demanding. In particular, modeling ionic diffusion in solid-state electrolytes (SSEs)…
X-ray photoelectron spectroscopy (XPS) and resonant x-ray emission spectroscopy (RXES) measurements of pellet and thin film forms of TiO$_2$ with implanted Fe ions are presented and discussed. The findings indicate that Fe-implantation in a…
We have investigated the properties of the $\beta$-Ga$_2$O$_3$($\bar201$)/HfO$_2$/Cr/Au MOS (metal-oxide-semiconductor) system after annealing (450$^\circ$C) in different ambient conditions (forming gas, N$_2$ and O$_2$). Defect properties…
Charge transfer between metal nanoparticles and the supported TiO2 surface is primarily important for catalytic applications as it greatly affects the catalytic activity and the thermal stability of the deposited nanoparticles on the…
The physical features of distribution of the small dispersive coal dust particles and the adsorbed radioactive chemical elements and their isotopes in the absorber with the granular filtering medium with the cylindrical coal granules were…
Hybrid functionals and empirical correction schemes are compared to conventional semi-local density functional theory (DFT) calculations in order to assess the predictive power of these methods concerning the formation energy and the charge…
Despite the wide use of first-principles calculations to elucidate catalytic reaction mechanisms, the reliability of the theory remains unknown for reactions that initiate with O$_2$ adsorption, as few papers in the literature have…
Van der Waals hosts intercalated with transition metal (TM) ions exhibit a range of magnetic properties strongly influenced by the structural order of the intercalants. However, predictive computational models for the intercalant ordering…
Transition metal oxides are considered promising thermoelectric materials for harvesting high-temperature waste heat due to their stability, abundance and low toxicity. Despite their typically strong ionic character, they can exhibit…
Diffusion is the underlying mechanism for many complicated materials phenomena, and understanding it is basic to the discovery of novel materials with desired physical and mechanical properties. Certain groups of solid phases, such as the…
Understanding how gas mixtures diffuse and distribute within porous frameworks is central to designing advanced separation and storage materials. Here, we investigate the transport and spatial distribution of binary gas mixtures in a porous…
Rapid cooling rates and stochastic interactions between the heat source and feedstock in additive manufacturing (AM) result in strong anisotropy and process-induced defects deteriorating the tensile ductility and fatigue resistance of…
Mechanical and thermodynamic properties, including the influence of crystal defects, are critical for evaluating materials in engineering applications. Molecular dynamics simulations provide valuable insight into these mechanisms at the…
The phonon dispersion curves of cubic BaTiO_3 have been computed within a first-principles approach and the results compared to the experimental data. The curves obtained are very similar to those reported for KNbO_3 by Yu and Krakauer…
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter physics and materials science research. Only in 2016, however,…
The column density probability distribution function (N-PDF) of GMCs has been used as a diagnostic of star formation. Simulations and analytic predictions have suggested the N-PDF is composed of a low density lognormal component and a high…
Cubic yttria-stabilized zirconia is widely used in industrial electrochemical devices. While its fast oxygen ion diffusion is well understood, why cation diffusion is much slower-its activation energy (~5 eV) is 10 times that of anion…
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 study the role of the $Z/\gamma$-interference parton distribution function (PDF) in high-energy muon colliders. We review how this PDF emerges when electroweak interactions are applied to the collinear splitting process and show that the…