Related papers: Ab-initio density functional studies of stepped Ta…
Using first-principles calculations within density functional theory, we study the energetics and kinetics of carbon nucleation in the early stages of epitaxial graphene growth on three representative stepped metal surfaces: Ir(111),…
In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
By taking account of the alternation of structural parameters, we study bunching of impermeable steps induced by drift of adatoms on a vicinal face of Si(001). With the alternation of diffusion coefficient, the step bunching occurs…
A two-electron one-dimensional model of a heteroatomic molecule composed of two open-shell atoms is considered. Including only two electrons isolates and examines the effect that the highest occupied molecular orbital has on the Kohn-Sham…
A sublimating vicinal crystal surface can undergo a step bunching instability when the attachment-detachment kinetics is asymmetric, in the sense of a normal Ehrlich-Schwoebel effect. Here we investigate this instability in a model that…
Density functional theory is usually formulated in terms of the density in configuration space. Functionals of the momentum-space density have also been studied, and yet other densities could be considered. We offer a unified view from a…
Using a combination of kinetic Activation Relaxation Technique with empirical potential and ab initio based climbing image nudged elastic band method, we perform an extensive search of the migration and rotation paths of the most stable…
We predict the structural interaction of crystalline solid-melt interfaces using amplitude equations which are derived from classical density functional theory or phase-field-crystal modeling. The solid ordering decays exponentially on the…
We report new results on the non-conserved dynamics of parallel steps on vicinal surfaces in the case of sublimation with electromigration and step-step interactions. The derived equations are valid in the quasistatic approximation and in…
Growth of gallium nitride on GaN(0001) surface is modeled by Monte Carlo method. Simulated growth is conducted in N-rich conditions, hence it is controlled by Ga atoms surface diffusion. It is shown that dominating four-body interactions of…
We study the vicinal surface of the restricted solid-on-solid model coupled with the Langmuir adsorbates which we regard as two-dimensional lattice gas without lateral interaction. The effect of the vapor pressure of the adsorbates in the…
We show that the decay of sinusoidal ripples on crystal surfaces, where mass transport is limited by the attachment and detachment of atoms at the step-edges, is remarkably different from the decay behavior that has been reported until now.…
We develop a theory of nucleation on top of two-dimensional islands bordered by steps with an additional energy barrier $\Delta E_S$ for descending atoms. The theory is based on the concept of the residence time of an adatom on the…
We have investigated the step stiffness on Cu(001) surfaces as a function of step orientation by two independent methods at several temperatures near 300 K. Both sets of data agree well and show a substantial dependence of the stiffness on…
The theoretical treatment of mixed-crystals is very demanding. A straight-forward approach to attack this problem is using a super cell method (SCM). Another one is the Virtual Crystal Approximation (VCA), which is a feature of the Vienna…
We propose a method for microscopic calculations of nuclear ground-state properties in the framework of density functional theory. We discuss how the density functional is equivalent to the effective action for the density, thereby…
We analyze the dynamics of crystal surfaces in the presence of electromigration. From a phase field model with a migration force which depends on the local geometry, we derive a step model with additional contributions in the kinetic…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
Titanyl-phthalocyanines catalytic ability towards oxygen reduction is demonstrated in experimental literature. Our recent theoretical simulations revealed electronic structure origin of catalytic ability in peripherally and axially…