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cond-mat.mtrl-sci2007★ 861 cited
Hydrogen on graphene: Electronic structure, total energy, structural distortions, and magnetism from first-principles calculations
D. W. Boukhvalov, M. I. Katsnelson, A. I. Lichtenstein
Density functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multi-layer graphene are pe…
cond-mat.mtrl-sci2007★ 49 cited
Anomalous thermal expansion in -titanium
P. Souvatzis, O. Eriksson, M. I. Katsnelson
We provide a complete quantitative explanation for the anisotropic thermal expansion of hcp Ti at low temperature. The observed negative thermal expansion along the c-axis is repro…