Related papers: Evolutionary approach for finding the atomic struc…
The vicinal Si(111) surface, inclined towards the [-1-12] direction, was investigated by scanning tunnelling microscopy and spot profile analysing low energy electron diffraction. It has been established that the surface, consisting of…
In this article we show that the reconstructions of semiconductor surfaces can be determined using a genetic procedure. Coupled with highly optimized interatomic potentials, the present approach represents an efficient tool for finding and…
In this article we report the results of global structural optimization of the Si(114) surface, which is a stable high-index orientation of silicon. We use two independent procedures recently developed for the determination of surface…
Atom arrangement plays a critical role in determining material properties. It is, therefore, essential for materials science and engineering to identify and characterize distinct atom configurations. Currently, crystal structures can be…
Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…
As a departure from existing continuum approaches for describing the stability and evolution of surfaces of crystalline materials, this article provides a description of surface evolution based on the physics of the main feature imposed by…
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…
We propose a novel approach to continuum modelling of dynamics of crystal surfaces. Our model follows the evolution of an ensemble of step configurations, which are consistent with the macroscopic surface profile. Contrary to the usual…
We consider a simple model for the growth of isolated steps on a vicinal crystal surface. It incorporates diffusion and drift of adatoms on the terrace, and strong step and kink edge barriers. Using a combination of analytic methods and…
Four-point measurements using a multi-tip scanning tunneling microscope (STM) are carried out in order to determine surface and step conductivities on Si(111) surfaces. In a first step, distance-dependent four-point measurements in the…
A novel method for crystal structure prediction, based on metadynamics and evolutionary algorithms, is presented here. This technique can be used to produce efficiently both the ground state and metastable states easily reachable from a…
We propose a novel approach to continuum modeling of the dynamics of crystal surfaces. Our model follows the evolution of an ensemble of step configurations, which are consistent with the macroscopic surface profile. Contrary to the usual…
This paper provides an elementary introduction to the basic concepts used in describing epitaxial crystal growth in terms of the thermodynamics and kinetics of atomic steps. Selected applications to morphological instabilities of stepped…
Although unstable, the Si(337) orientation has been known to appear in diverse experimental situations such as the nanoscale faceting of Si(112), or in the case of miscutting a Si(113) surface. Various models for Si(337) have been proposed…
We present a specially designed evolutionary algorithm for the prediction of surface reconstructions. This new technique allows one to automatically explore all the low-energy configurations with variable surface atoms and variable surface…
Data-driven machine learning methods have the potential to dramatically accelerate the rate of materials design over conventional human-guided approaches. These methods would help identify or, in the case of generative models, even create…
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…
Here we review scanning tunneling microscopy research on the surface determination for various types of kagome materials, including 11-type (CoSn, FeSn, FeGe), 32-type (Fe3Sn2), 13-type (Mn3Sn), 135-type (AV3Sb5, A = K, Rb, Cs), 166-type…
Steps with spacings of microns form on top of mesas fabricated on Si(111) that is annealed at temperatures where sublimation becomes important. Upon annealing, mesas first develop ridges along their edges, effectively creating craters which…
Using the plane wave pseudopotential method we performed density functional theory calculations on the stability of steps and self-diffusion processes on Ag(100). Our calculated step formation energies show that the {111}-faceted step is…