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The surface chemistry of metal-oxygen interactions: a first-principles study of O:Rh(110)
Kurt Stokbro, Stefano Baroni
We report on a computational study of the clean and oxygen-covered Rh(110) surface, based on density-functional theory within the local-density approximation. We have used plane-wa…
A mixed ultrasoft/normconserved pseudopotential scheme
Kurt Stokbro
A variant of the Vanderbilt ultrasoft pseudopotential scheme, where the normconservation is released for only one or a few angular channels, is presented. Within this scheme some d…
Effective Medium Tight-Binding Theory
Kurt Stokbro
In this thesis a new model for calculating the total energy of atomic and solid systems is presented. The model is used to study the properties of the Si(100) surface and dislocati…
An Effective-Medium Tight-Binding Model for Silicon
K. Stokbro, N. Chetty, K. W. Jacobsen +1
A new method for calculating the total energy of Si systems is presented. The method is based on the effective-medium theory concept of a reference system. Instead of calculating t…
Construction of transferable spherically-averaged electron potentials
K. Stokbro, N. Chetty, K. W. Jacobsen +1
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for…