51 citations · 61 across the 3 of their papers we have counts for
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physics.comp-ph1998
Novel Reconstruction mechanisms: A comparison between group-III-nitrides and "traditional" III-V-semiconductors
T. K. Zywietz, J. Neugebauer, M. Scheffler +1
We have studied the driving forces governing reconstructions on polar GaN surfaces employing first-principles total-energy calculations. Our results reveal properties not observed…
cond-mat.mtrl-sci1998
Coadsorption of CO and O on Ru(0001): A structural analysis by density functional theory
C. Stampfl, M. Scheffler
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have…
cond-mat.mtrl-sci1998
Bridging the length and time scales: from ab initio electronic structure calculations to macroscopic proportions
Paolo Ruggerone, Alex Kley, Matthias Scheffler
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…