Related papers: Ab-initio density functional studies of stepped Ta…
We develop a modified version of the totally asymmetric simple exclusion process (TASEP) and use it to reproduce flow on an escalator with two distinct lanes of pedestrian traffic. The model is used to compare strategies with two standing…
Complete active space self-consistent field (CASSCF) computations can be realized at polynomial cost via the variational optimization of the active-space two-electron reduced-density matrix (2-RDM). Like conventional approaches to CASSCF,…
The energetics of vicinal SrTiO$_3$(001) and DyScO$_3$(110), prototypical perovskite vicinal surfaces, has been studied using topographic atomic force microscopy imaging. The kink formation and strain relaxation energies are extracted from…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
We study vicinal crystal surfaces within the terrace-step-kink model on a discrete lattice. Including both a short-ranged attractive interaction and a long-ranged repulsive interaction arising from elastic forces, we discover a series of…
Experiments performed by friction force microscopy at atomic-scale surface steps on graphite, MoS$_2$, and NaCl in ambient conditions are presented. Both step-down and step-up scans exhibit higher frictional forces at the edge, but…
We present the results of calculations of surface relaxations, energetics, and bonding properties for CaTiO3 (001) and (011) surfaces using a hybrid B3PW description of exchange and correlation. We consider both CaO and TiO2 terminations of…
Surface energies for different GaAs surface orientations have been calculated as a function of the chemical potential. We use an energy density formalism within the first-principles pseudopotential density-functional approach. The…
Using total energy calculations, based on interaction potentials from the embedded atom method, we show that the presence of the tip not only lowers the barrier for lateral diffusion of the adatom towards it, but also shifts the…
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…
We study the evolution of step bunches on vicinal surfaces using a thermodynamically consistent step-flow model that (i) circumvents the quasistatic approximation that prevails in the literature by accounting for the dynamics of adatom…
Si(111) and Ge(111) surface formation energies were calculated using density functional theory for various biaxial strain states ranging from -0.04 to 0.04, and for a wide set of experimentally observed surface reconstructions: 3x3, 5x5,…
The annealing kinetics of mobile intrinsic defects is investigated by an ab initio method based on density functional theory. The interstitial-vacancy recombination, the diffusion of vacancies and interstitials to defect sinks (e.g.…
We consider the growth of a vicinal crystal surface in the presence of a step-edge barrier. For any value of the barrier strength, measured by the length l_es, nucleation of islands on terraces is always able to destroy asymptotically…
Ab initio calculations based on the density-functional pseudopotential approach have been used to study the fully relaxed structure, the electron distribution and the electronic density of states of (001) terraces, steps, corners and…
Boosted by the relentless increase of available computational resources, high-throughput calculations based on first principles methods have become a powerful tool to screen a huge range of materials. The backbone of these studies are…
Structural disorder causes materials surface electronic properties, e.g. work function ($\phi$) to vary spatially, yet it is challenging to prove exact causal relationships to underlying ensemble disorder, e.g. roughness or granularity. For…
The dynamics of phase field crystal (PFC) modeling is derived from dynamical density functional theory (DDFT), for both single-component and binary systems. The derivation is based on a truncation up to the three-point direct correlation…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
The electron reflection amplitude $R$ at stacking-fault (SF) induced fractional steps is determined for Ag(111) surface states using a low temperature scanning tunneling microscope. Unexpectedly, $R$ remains as high as $0.6 \sim 0.8$ as…