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20022008
most citedHydrogen on graphene: Electronic structure, total energy, structural distortions, and magnetism from first-principles calculations

861 citations

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5 papers · 1 filter

cond-mat.mtrl-sci200925 cited

Atomic layer deposition of ZnS nanotubes

Sh. Farhangfar, R. B. Yang, M. Pelletier +1

We report on growth of high-aspect-ratio () zinc sulfide nanotubes with variable, precisely tunable, wall thicknesses and tube diameters into highly ordered pores of an…

cond-mat.mtrl-sci2008169 cited

Maximally Localized Wannier Functions within the FLAPW formalism

F. Freimuth, Y. Mokrousov, D. Wortmann +2

We report on the implementation of the Wannier Functions (WFs) formalism within the full-potential linearized augmented plane wave method (FLAPW), suitable for bulk, film and one-d…

cond-mat.mtrl-sci2007861 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-sci200793 cited

Magnetism and local distortions near carbon impurity in -iron

D. W. Boukhvalov, Yu. N. Gornostyrev, M. I. Katsnelson +1

Local perturbations of crystal and magnetic structure of -iron near carbon interstitial impurity is investigated by {\it ab initio} electronic structure calculations. It is show…

cond-mat.mtrl-sci200317 cited

Superparamagnetic behaviour of antiferromagnetic DyPO4 nanoparticles

T. G. Sorop, M. Evangelisti, M. Haase +1

We report on the low-temperature magnetic ac-susceptibility of antiferromagnetic DyPO4 nanoparticles with a very high surface to volume ratio. The results are interpreted in terms…