Density-Functional Theory of Surface Diffusion and Epitaxial Growth of Metals

TL;DR

This paper reviews how density-functional theory (DFT) is used to understand surface diffusion and epitaxial growth of metals, combining microscopic calculations with kinetic Monte Carlo simulations for realistic modeling.

Contribution

It provides a comprehensive overview of applying DFT to surface diffusion and epitaxial growth, integrating microscopic and macroscopic modeling approaches.

Findings

DFT can determine microscopic growth parameters

Kinetic Monte Carlo simulations extend DFT results to larger scales

The combined approach models realistic growth conditions

Abstract

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 growth parameters can be determined by DFT and how on this basis macroscopic phenomena can be described. To reach the time and length scales of realistic growth conditions, DFT results are complemented by kinetic Monte Carlo simulations.