Related papers: Ab-initio density functional studies of stepped Ta…
We demonstrate that annealing of a vicinal Si(111) surface at about 800 C with a direct current in the direction that ascends the kinks enhances the formation of atomically straight step edges over micrometer lengths, while annealing with a…
At present there are two vastly different ab initio approaches to the description of the the many-body dynamics: the Density Functional Theory (DFT) and the functional integral (path integral) approaches. On one hand, if implemented…
The quasistatic approximation is a useful but questionable simplification for analyzing step instabilities during the growth/evaporation of vicinal surfaces. Using this approximation, we characterized in Part I of this work the effect on…
Surfaces of multilayer semiconductors typically have regions of atomically flat terraces separated by atom-high steps. Here we investigate the properties of the low-energy states appearing at the surface atomic steps in \snte. We identify…
Previous studies have shown that the orientation relationships which develop in hetero-epitaxy are strongly influenced by the alignment of steps in the deposit with the pre-existing steps of the substrate. In this paper we use a combination…
We propose a new layered-ternary Ta4SiC3 with two different stacking sequences ({\alpha}- and {\beta}-phases) of the metal atoms along c axis and study their structural stability. The mechanical, electronic and optical properties are then…
We study the behavior of single atoms on an infinite vicinal surface assuming certain degree of step permeability. Assuming complete lack of re-evaporation an ruling out nucleation the atoms will inevitably join kink sites at the steps but…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
This is a review of recent theoretical work on complex dynamical behavior of steps on crystal surfaces. The first part of the article is devoted to the electromigration-driven motion of islands and voids, and the second part addresses step…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…
Density-functional theory calculations are used to verify the atomic structure of the $\sqrt{3}$$\times$$\sqrt{3}$ silicene phase grown on the Ag(111) surface. Recent experimental studies strongly suggested that the previous double-layer…
We performed molecular statics calculations of energy barriers for adatom moves in the vicinity of steps on Pt(111) surface. We used the semi-empirical many-body Rosato--Guillope--Legrand potential and we systematically calculated barriers…
The interaction of spin-polarized one-dimensional (1D) topological edge modes localized along single-atomic steps of the topological crystalline insulator $Pb_{0.7}Sn_{0.3}Se(001)$ has been studied systematically by scanning tunneling…
The stacking sequence of hexagonal close-packed and related crystals typically results in steps on vicinal {0001} surfaces that have alternating A and B structures with different growth kinetics. However, because it is difficult to…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
This study explores atomic and molecular adsorption on a number of early transition-metal carbides (TMC's) by means of density-functional theory calculations. Trend studies are conducted with respect to both period and group in the periodic…
The integration of III-V on silicon is still a hot topic as it will open up a way to co-integrate Si CMOS logic with photonic vices. To reach this aim, several hurdles should be solved, and more particularly the generation of antiphase…
The use of energy functionals based on density as the basic variable is advocated for ab initio molecular dynamics. It is demonstrated that the constraint of positivity of density can be incorporated easily by using square root density for…
High entropy materials (HEMs) are of great interest for their mechanical, chemical and electronic properties. In this paper we analyse (TaNbHfTiZr)C, a carbide type of HEM, both in crystalline and amorphous phases, using density functional…
A model is presented for obtaining the step formation energy for metallic islands on (111) surfaces from Monte Carlo simulations. This model is applied to homo (Cu/Cu(111), Ag/Ag(111)) and heteroepitaxy (Ag/Pt(111)) systems. The embedded…