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cond-mat.mtrl-sci2006★ 23 cited
Nature of Versatile Chemisorption on TiC(111) and TiN(111) Surfaces
Carlo Ruberto, Aleksandra Vojvodic, Bengt I. Lundqvist
Density-functional calculations on the polar TiX(111) (X = C, N) surfaces show (i) for clean surfaces, strong Ti3d-derived surface resonances (SR's) at the Fermi level and X2p-deri…
cond-mat.mtrl-sci2006★ 414 cited
Application of van der Waals Density Functional to an Extended System: Adsorption of Benzene and Naphthalene on Graphite
Svetla D. Chakarova Kack, Elsebeth Schroder, Bengt I. Lundqvist +1
It is shown that it is now possible to include van der Waals interactions via a nonempirical implementation of density functional theory to describe the correlation energy in elect…