Related papers: First-principles study on field evaporation for si…
The full realization of spin qubits for quantum technologies relies on the ability to control and design the formation processes of spin defects in semiconductors and insulators. We present a computational protocol to investigate the…
Due to critical environmental and technological issues, there is a pressing need to switch from current refrigeration methods based on compression of gases to novel solid-state cooling technologies. Solid-state cooling is based on the…
The extent of hydrogen coverage of the Si(001)c(4x2) surface in the presence of hydrogen gas has been studied with dispersion corrected density functional theory. Electronic energy contributions are well described using a hybrid functional.…
This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a century, predictive non-empirical calculations…
To explain reported solar interfacial-evaporation rates from porous materials beyond an apparent 100% efficiency using the thermal evaporation mechanism, many publications hypothesize that intermediate water inside porous materials have a…
Core-level X-ray Photoelectron Spectroscopy (XPS) is often used to study the surfaces of heterogeneous copper-based catalysts, but the interpretation of measured spectra, in particular the assignment of peaks to adsorbed species, can be…
Cobalt silicide (CoSi2) islands have been formed by the deposition of thin films (~0.1 to 0.3 nm) of cobalt on clean Si(111) and Si(100) substrates in ultrahigh vacuum (UHV) followed by annealing to ~880 degrees C. Conducting atomic force…
Scanning tunneling microscopy images of hydrogen-terminated Si(110) surfaces are studied using first-principles calculations. Our results show that the calculated filled-state images and local density of states are consistent with recent…
A scanning tunneling microscopy (STM) image of a hydrogen-adsorbed Si(001) surface is studied using first-principles electron-conduction calculation. The resultant STM image and scanning tunneling spectroscopy spectra are in agreement with…
We report a first-principles calculation that models the effect of iron (Fe) atoms on the adsorption of a tungsten (W) atom on W(100) surfaces. The adsorption of a W atom on a clean W(100) surface is compared with that of a W atom on a…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
In their interesting study (Ref. [1]) Hu et al have shown that for a simple "harmonium" solid model the slip-induced motion of surface atoms is close to critically damped. This result is in fact well known from studies of vibrational…
We have carried out first-principles calculations of Be(0001) thin films to study the oscillatory quantum size effects exhibited in the surface energy, work function, and binding energy of the atomic hydrogen monolayer adsorption. The…
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and…
The repulsive interaction between two atoms at short distances is studied in order to explore the range of validity of standard first-principles simulation techniques and improve the available short-range potentials for the description of…
There has been notable uncertainty regarding the degree of solvation of alkaline-earth atoms, especially Mg, in free He-4 nanodroplets. We have measured the electron energy dependence of the ionization yield of picked-up atoms. There is a…
We report on molecular dynamics simulations of the atomic structure and diffusion processes at Al(110)/Si(001) interphase boundary created by simulated vapor deposition of Al(Si) alloy onto Si(001) substrate. An array of parallel misfit…
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.…
We analyze the electronic structure of atoms in the first, second and third periods using the electronic kinetic energy density and stress tensor density, which are local quantities motivated by quantum field theoretic consideration,…
We investigate theoretically and numerically the diffusion-limited evaporation of a liquid deposited on a fiber in two configurations: a sleeve and a axisymmetric barrel-shaped droplet. For a sleeve, the local flux depends on both the…