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Towards a first-principles theory of surface thermodynamics and kinetics
C. Stampfl, H. J. Kreuzer, S. H. Payne +2
Understanding of the complex behavior of particles at surfaces requires detailed knowledge of both macroscopic and microscopic processes that take place; also certain processes dep…
Formation and stability of self-assembled coherent islands in highly mismatched heteroepitaxy
L. G. Wang, P. Kratzer, M. Scheffler +1
We study the energetics of island formation in Stranski-Krastanow growth within a parameter-free approach. It is shown that an optimum island size exists for a given coverage and i…
Model for nucleation in GaAs homoepitaxy derived from first principles
P. Kratzer, C. G. Morgan, M. Scheffler
The initial steps of MBE growth of GaAs on beta 2-reconstructed GaAs(001) are investigated by performing total energy and electronic structure calculations using density functional…
Improving the Efficiency of FP-LAPW Calculations
Max Petersen, Frank Wagner, Lars Hufnagel +3
The full-potential linearized augmented-plane wave (FP-LAPW) method is well known to enable most accurate calculations of the electronic structure and magnetic properties of crysta…