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

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

1997-02-05

arxiv.org/abs/cond-mat/9702050v1

Physics

Condensed Matter

Materials Science

17 pages, 7 figures, In: ``Surface Diffusion: Atomistic and Collective Processes'', Ed. M. Tringides. Plenum Press, New York 1

Scientific paper

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.

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