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Density-functional theory calculations of hopping rates of surface diffusion
C. Ratsch, M. Scheffler
Using density-functional theory we compute the energy barriers and attempt frequencies for surface diffusion of Ag on Ag(111) with different lattice constants, and on an Ag adsorba…
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…
Poisoning of Hydrogen Dissociation at Pd (100) by Adsorbed Sulfur Studied by ab initio Quantum Dynamics and ab initio Molecular Dynamics
Axel Gross, Ching-Ming Wei, Matthias Scheffler
We report calculations of the dissociative adsorption of H_2 at Pd (100) covered with 1/4 monolayer of sulfur using quantum dynamics as well as molecular dynamics and taking all si…
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…
Effect of the cluster size in modeling the H_2 desorption and dissociative adsorption on Si(001)
E. Penev, P. Kratzer, M. Scheffler
Three different clusters, Si_9H_12, Si_15H_16, and Si_21H_20, are used in density-functional theory calculations in conjunction with ab initio pseudopotentials to study how the ene…
Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
Martin Fuchs, Matthias Scheffler
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout th…