Related papers: Orientation-dependent surface radiation damage in …
The effect of electron irradiation on 2D materials is an important topic, both for the correct interpretation of electron microscopy experiments and for possible applications in electron lithography. After the importance of including…
La$_2$NiO$_{4+\delta}$ has attracted increasing interest in recent years, both as oxygen electrode in solid oxide fuel cells and electrolysers due to its high electrochemical activity at intermediate to high temperatures, and as key…
Energetic particle irradiation of solids can cause surface ultra-smoothening, self-organized nanoscale pattern formation, or degradation of the structural integrity of nuclear reactor components. Periodic patterns including high-aspect…
The structure property of non-ideal Si/GaAs heterostructures that were integrated with the ultra-thin oxide (UO) tunneling interfacial layer has been systematically investigated. Si nanomembranes (NMs) were oxidized in different time…
Knowledge of the electronic band structure of multiferroic oxides, crucial for the understanding and tuning of photo-induced effects, remains very limited even in the model and thoroughly studied BiFeO3. Here, we investigate the electronic…
This study is an optimization of GaAs and Al$_{0.55}$Ga$_{0.45}$As growth on GaAs (111)B substrates with a surface misorientation of 2{\deg} towards [$\bar{2}$11], aiming to enhance surface morphology. For quantum optical metasurfaces…
This study delves into the complex mechanisms of defect production and accumulation in nanocrystalline tungsten under irradiation, with a particular focus on the interplay between grain boundaries and free surfaces. Through molecular…
We propose a new method of the $\beta$-$\gamma$ constraint for quadrupole deformation in antisymmetrized molecular dynamics (AMD) to describe various cluster and shell-model structures in the ground and excited states of light nuclei. We…
Oxygen impurities in uranium nitride (UN) are reported to influence its swelling behavior under irradiation, yet the underlying mechanism remains unknown. In this work, we develop a first-principles model that quantifies the interaction of…
The foundations of irradiation damage theory were laid in the 1950s and 60s within the framework of chemical reaction kinetics. While helpful to analyze qualitative aspects of irradiation damage, the theory contained gaps that delayed its…
Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…
The p-type semiconductor Cu3PSe4 has recently been established to have a direct bandgap of 1.4 eV and an optical absorption spectrum similar to GaAs [Applied Physics Letters, 99, 181903 (2011)], suggesting a possible application as a solar…
A Gaussian Approximation Potential (GAP) was trained using density-functional theory data to enable a global geometry optimization of low-index rutile IrO2 facets through simulated annealing. Ab initio thermodynamics identifies (101) and…
Oxygen vacancies at the SnO2(110) and (101) surface and subsurface sites have been studied in the framework of density functional theory by using both all-electron Gaussian and pseudopotential plane-wave methods. The all-electron…
Measurements of temperature-dependent resistance and magnetization under hydrostatic pressures up to 2.13 GPa are reported for single-crystalline, superconducting BaBi$_3$. A temperature - pressure phase diagram is determined and the…
Due to the lack of effective p-type doping in GaN and the adverse effects of surface band-bending of GaN on electron transport, developing practical GaN heterojunction bipolar transistors has been impossible. The recently demonstrated…
The pattern of radiation energy deposition in substances at the microscopic level of lattice, molecule size, or the cell's nucleus is not uniform. The energy of radiation is transferred to the substance medium in the form of discrete,…
Understanding and predicting the dominant diffusion processes in Cr2O3 is essential to its optimization for anti-corrosion coatings, spintronics, and other applications. Despite significant theoretical effort in modeling defect mediated…
A study of previously overlooked structural and optical properties of InGaAs heterostructures grown on (111)B oriented GaAs substrates patterned with inverted 7.5 um pitch pyramidal recesses is presented. First, the composition of the…
ODS steels based on yttrium oxide have been suggested as potential fusion reactor wall materials due to their observed radiation resistance properties. Presumably this radiation resistance can be related to the interaction of the particle…