density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1
From the 1 of 28 linked papers with an AI index.
29.3k citations · 39k across the 28 of their papers we have counts for
Showing 2008Show all
2 papers · 1 filter
cond-mat.mtrl-sci2008★ 646 cited
Structure, Stability, Edge States and Aromaticity of Graphene Ribbons
Tobias Wassmann, Ari P. Seitsonen, A. Marco Saitta +2
We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the envir…
cond-mat.mtrl-sci2008
Measuring the intrinsic charge transfer gap using K-edge X-ray absorption spectroscopy
C. Gougoussis, M. Calandra, A. Seitsonen +3
Pre-edge features in X-ray absorption spectroscopy contain key information about the lowest excited states and thus on the most interesting physical properties of the system. In tr…