Related papers: Stress Development and Impurity Segregation during…
We have performed electronic state calculations to clarify the initial stage of the oxidation of the Si- and C-faces in 4H-SiC based on the density-functional theory. We investigate how each Si and C atomic site is oxidized on C- and…
Understanding the interaction between dopants and semiconductor-oxide interfaces is an increasingly important concern in the drive to further miniaturize modern transistors. To this end, using a combination of first-principles…
The topological characteristics of Bi and its alloys with Sb have fueled intense debate since the prediction of three-dimensional topological insulators. However, a definitive resolution has not been reached to date. Here, we provide…
High-density structures of sub-surface phosphorus dopants in silicon continue to garner interest as a silicon-based quantum computer platform, however, a much-needed confirmation of their dopant arrangement has been lacking. In this work,…
We studied the electronic structure Bi(2)Se(3) employing density functional theory. The calculations show that the Dirac states primarily consists of the states at the interface of surface and sub-surface quintuple layers and the emergence…
The efficacy of oxygen (O) surface terminations on diamond is an important factor for the performance and stability for diamond-based quantum sensors and electronics. Given the wide breadth of O-termination techniques, it can be difficult…
The formation of ultrathin oxide layers on metal surfaces is a non-thermally-activated process which takes place spontaneously at very low temperatures within nanoseconds. This paper reports mechanistic details of the initial oxidation of…
Liquid droplets on soft solids, such as soft polymeric gels, can induce substantial surface deformations, leading to the formation of wetting ridges at contact points. While these contact ridges have been shown to govern the rich surface…
Heating a long-range ordered adsorbate phase beyond its stability temperature does not necessarily result in a disordered phase, it can also break up into heavily fluctuating ordered domains. Temporal and/or spatial averaging over these…
The dynamics of an F--center created by an oxygen vacancy on the $\mathrm{TiO_{2}(110)}$ rutile surface has been investigated using {\it ab initio} molecular dynamics. These simulations uncover a truly complex, time-dependent behavior of…
In this paper we investigate by means of first-principles density functional theory calculations the (111) surface of the Ag-Cu alloy under varying conditions of pressure of the surrounding oxygen atmosphere and temperature. This alloy has…
The adsorption of oxygen on the Ag(001) is investigated by means of density functional techniques. Starting from a characterization of the clean silver surfaces oxygen adsorption in several modifications (molecularly, on-surface,…
Here, we quantitatively estimate the impact of the inevitable Si surface passivation prior to III-V/Si hetero-epitaxy on the surface energy of the Si initial substrate, and explore its consequences for the description of wetting properties.…
Defects introduced to the surface of Bi(111) break the translational symmetry and modify the surface states locally. We present a theoretical and experimental study of the 2D defects on the surface of Bi(111) and the states that they…
The segregation behavior of the bimetallic alloys PtPd and CoCr in the case of bare surfaces and in the presence of an oxygen ad-layer has been studied by means of first-principles modeling based on density-functional theory (DFT). For both…
We employ the state-of-the-art molecular dynamics simulations to study the kinetics of phase separation and aging phenomena of segregating binary fluid mixtures imbibed in porous materials. Different random porous structures are considered…
Surface defects created and probed with scanning tunneling microscopes are a promising platform for atomic-scale electronics and quantum information technology applications. Using first-principles calculations we demonstrate how to engineer…
The surface directed spinodal decomposition of a binary liquid confined inside cylindrical pore is investigated using molecular dynamics simulation. One component of the liquid wets the pore surface while the other remains neutral. A…
A limited mobility nonequilibrium solid-on-solid dynamical model for kinetic surface growth is introduced as a simple description for the morphological evolution of a growing interface under random vapor deposition and surface diffusion…
In this study, we experimentally investigate the stress field around a bubble rising in a dilute surfactant solution (20 < Re < 220, high Peclet numbers) whose surface gradually becomes contaminated, and compare it with that around a sphere…