96 citations · 443 across the 11 of their papers we have counts for
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cond-mat.mtrl-sci2013★ 20 cited
Interaction of chlorine with Stone-Wales de- fects in graphene and carbon nanotubes, and thermodynamical prospects of chlorine-induced nanotube unzipping
M. Ijäs, P. Havu, A. Harju
We study the binding of chlorine atoms to carbon nanotubes and graphene at a Stone-Wales defect and to the sidewalls of pristine nanotubes. We show using ab initio thermodynamics t…
cond-mat.mtrl-sci2010★ 69 cited
Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron DFT
Paula Havu, Volker Blum, Ville Havu +2
The low-index surfaces of Au and Pt all tend to reconstruct, a fact that is of key importance in many nanostructure, catalytic, and electrochemical applications. Remarkably, some s…
cond-mat.mtrl-sci2006★ 96 cited
Three real-space discretization techniques in electronic structure calculations
T. Torsti, T. Eirola, J. Enkovaara +13
A characteristic feature of the state-of-the-art of real-space methods in electronic structure calculations is the diversity of the techniques used in the discretization of the rel…