Related papers: Orientation-dependent surface radiation damage in …
Beta gallium oxide ($\beta$-Ga$_2$O$_3$) shows significant promise in the high-temperature, high-power, and sensing electronics applications. However, long-term stable metallization layers for Ohmic contacts at high temperature present…
Here we investigate whether well-known DFT-GGA errors in predicting the chemisorption energy ($E_{\rm chem}$) of CO on transition metal surfaces manifest in analogous NO chemisorption systems. To verify the occurrence of DFT-GGA…
Currently, self-induced InAlN core-shell nanorods enjoy an advanced stage of accumulation of experimental data from their growth and characterization as well as a comprehensive understanding of their formation mechanism by the ab initio…
We propose a self-consistent site-dependent Hubbard $U$ approach for DFT+$U$ calculations of defects in complex transition-metal oxides, using Hubbard parameters computed via linear-response theory. The formation of a defect locally…
Aiming to simulate the radiation damage effect on a dual alpha+beta phase Ti-6Al-4V alloy utilized as high-intensity accelerator beam window material, a series of irradiation experiments were conducted with a 2.8 MeV-Fe^2+ ion beam in…
The formation and electronic properties of nitrogen-related defect complexes in $\beta-Ga_2O_3$ are investigated using first-principles calculations. Starting from the energetically favorable $N_{i9}-N_{OI}$ configuration, nitrogen atoms…
Nanostructured tungsten has been reported as a possible alternative plasma-facing material due to its potential ability to self-heal radiation-induced defects, a property that is attributed to its high density of grain boundaries (GB).…
The semiconducting oxide $\beta$-Gallium Oxide ($\beta$-Ga$_{2}$O$_{3}$) possesses a monoclinic unit cell whose low symmetry generally leads to anisotropic physical properties. For example, its electrical conductivity is generally described…
This study explores the impact of temperature on defect dynamics in tungsten, emphasizing its application in nuclear fusion reactors as Plasma Facing Components (PFCs). Through atomistic simulations, the research elucidates the intricate…
This paper reports an innovative process to fabricate $\beta$-Ga$_{2}$O$_{3}$ microtubes and nanomembranes based on ion implantation in (100)-oriented single-crystals. We show that, under specific flux and fluence conditions, the…
We report the characterization of an achromatic focusing metasurface at oblique incident angles. We show that in addition to the inherent off-axis aberrations that occurs due to the hyperbolic phase profile of the metasurface, the focusing…
Density functional theory paired with a first order many-body perturbation theory correction is applied to determine formation energies and charge transition energies for point defects in bulk In_0.53Ga_0.47As and for models of the…
Interfacial reaction between iron and MgO has been studied in situ during deposition of iron on MgO surface, using soft x-ray absorption spectroscopy. High sensitivity of the technique which is capable of detecting even a sub monolayer of a…
The adsorption of MgO molecules on a Fe(001) surface was studied using density functional theory (DFT) and projector augmented wave methods. The energetically most favored configurations for different adsorption sites considered were…
Beta-phase Ga2O3 has emerged as a promising candidate for a wide range of device applications, including power electronic devices, radio-frequency devices and solar-blind photodetectors. The wide bandgap energy and the predicted high…
Recently discovered double gamma/beta ({\gamma}/\b{eta}) polymorph Ga2O3 structures constitute a class of novel materials providing an option to modulate functional properties across interfaces without changing chemical compositions of…
Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…
In the framework of real-time time-dependent density functional theory (RT-TDDFT) we unravel the layer-resolved dynamics of the electronic structure of a (Fe)$_1$/(MgO)$_3$(001) multilayer system after an optical excitation with a frequency…
We present a first-principles atomistic thermodynamics framework to describe the structure, composition and segregation profile of an alloy surface in contact with a (reactive) environment. The method is illustrated with the application to…
The oxidation of NO molecules on epoxy-functionalized highly oriented pyrolytic graphite, thermalized at 300 K, was studied by means of ab initio molecular dynamics (AIMD) calculations. Four collision energies and two different orientations…