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This chapter starts with a summary of the atomistic processes that occur during epitaxy. We then introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed…
This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…
Density functional theory (DFT) primarily provides a good description of the electronic structure. Thus, DFT primarily deals with length scales as those of a chemical bond, i.e. 10^-10 meter, and with time scales of the order of atomic…
The Kinetic Monte Carlo (KMC) method has become an important tool for examination of phenomena like surface diffusion and thin film growth because of its ability to carry out simulations for time scales that are relevant to experiments. But…
A numerical method for computation of heteroepitaxial growth in the presence of strain is presented. The model used is based on a solid-on-solid model with a cubic lattice. Elastic effects are incorporated using a ball and spring type…
The growth rates and chemical ordering of ferroelectric alloys are studied with kinetic Monte Carlo (KMC) simulations using an electrostatic model with long-range Coulomb interactions, as a function of temperature, chemical composition, and…
An off-lattice, continuous space Kinetic Monte Carlo (KMC) algorithm is discussed and applied in the investigation of strained heteroepitaxial crystal growth. As a starting point, we study a simplifying (1+1)-dimensional situation with…
We present here a summary of some recent techniques used for atomistic studies of thin film growth and morphological evolution. Specific attention is given to a new kinetic Monte Carlo technique in which the usage of unique labeling schemes…
Controlling the morphology of two-dimensional (2D) transition metal dichalcogenides (TMDs) plays a key role in their applications. Although chemical vapor deposition can achieve wafer-scale growth of 2D TMDs, a comprehensive theoretical…
Transition metal dichalcogenides exhibit a wide range of semiconducting, metallic, correlated, and topological electronic states that arise from strong coupling between lattice structure, dimensionality, and electronic degrees of freedom.…
We have computed the absorption and emission energies and hence Stokes shifts of small diamondoids as a function of size using different theoretical approaches, including density functional theory and quantum Monte Carlo (QMC) calculations.…
Crystal defects play a large role in how materials respond to their surroundings, yet there are many uncertainties in how extended defects form, move, and interact deep beneath a material's surface. A newly developed imaging diagnostic,…
Organic molecular crystals are ideally placed to become next-generation piezoelectric materials due to their diverse chemistries that can be used to engineer tailor-made solid-state assemblies. Using crystal engineering principles, and…
The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource efficiency and environmental sustainability. This study…
Epitaxial growth methods are a key technology used in producing large-area thin films on substrates but as a result of various factors controlling growth processes the rational optimization of growth conditions is rather difficult.…
Morphologies of adsorbed molecular films are of interest in a wide range of applications. To study the epitaxial growth of these systems in computer simulations requires access to long time and length scales and one typically resorts to…
During the growth of metal thin films on dielectric substrates at a given deposition temperature T, the film's morphology is conditioned by the magnitude and asymmetry of up- and downhill diffusion. Any severe change of this mechanism leads…
The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…
The film thickness dependence of crystal growth is investigated for isotactic polystyrene (it-PS) in thin films, the thickness of which is from 20nm down to 4nm. The single crystals of it-PS grown at 180 in the ultrathin films show the…
Epitaxial films evolve on time and length scales that are inaccessible to atomistic computer simulation methods like molecular dynamics (MD). To numerically predict properties for such systems, a common strategy is to employ kinetic Monte…