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most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

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Showing 2008 · cond-mat.mtrl-sciShow all

11 papers · 2 filters

cond-mat.mtrl-sci2008★ 15 cited

Structural properties of Pb3Mn7O15 determined from high-resolution synchrotron powder diffraction

J. C. E. Rasch, D. V. Sheptyakov, J. Schefer +9

We report on the crystallographic structure of the layered compound Pb3Mn7O15. Previous analysis based on laboratory X-ray data at room temperature gave contradictory results in te…

cond-mat.mtrl-sci2008★ 17 cited

Imaging the antiparallel magnetic alignment of adjacent Fe and MnAs thin films

R. Breitwieser, M. Marangolo, J. Luning +5

The magnetic coupling between iron and alpha - MnAs in the epitaxial system Fe/MnAs/GaAs(001) has been studied at the sub-micron scale, using element selective x-ray photoemission…

cond-mat.mtrl-sci2008

Soft Modes and Relaxor Ferroelectrics

R. A. Cowley, S. N. Gvasaliya, B. Roessli

Relaxor ferroelectrics are difficult to study and understand. The experiment shows that at low energy scattering there is an acoustic mode, an optic mode, dynamic quasi-elastic sca…

cond-mat.mtrl-sci2008★ 14 cited

Noncentrosymmetric Commensurate Magnetic Ordering of Multiferroic ErMn2O5

B. Roessli, P. Fischer, P. J. Brown +7

The non-centrosymmetric magnetic structure of ErMnO has been shown to be very similar to that of HoMnO (Vecchini {\it et al.}, 2008 Phys. Rev. B {\bf 77} 134434). T…

cond-mat.mtrl-sci2008★ 289 cited

Unit cell of graphene on Ru(0001): a 25 x 25 supercell with 1250 carbon atoms

D. Martoccia, P. R. Willmott, T. Brugger +10

The structure of a single layer of graphene on Ru(0001) has been studied using surface x-ray diffraction. A surprising superstructure has been determined, whereby 25 x 25 graphene…

cond-mat.mtrl-sci2008★ 205 cited

Is graphene on Ru(0001) a nanomesh?

Thomas Brugger, Sebastian Günther, Bin Wang +5

The electronic structure of a single layer graphene on Ru(0001) is compared with that of a single layer hexagonal boron nitride nanomesh on Ru(0001). Both are corrugated sp2 networ…

cond-mat.mtrl-sci2008★ 26 cited

Fe and N self-diffusion in amorphous FeN: A SIMS and neutron reflectivity study

S. Chakravarty, M. Gupta, A. Gupta +6

Simultaneous measurement of self-diffusion of iron and nitrogen in amorphous iron nitride (Fe86N14) using secondary ion mass spectroscopy (SIMS) technique has been done. In additio…

cond-mat.mtrl-sci2008★ 17 cited

X-ray study of structural domains in the near-surface region of SrTiO3-substrates with Y0.6Pr0.4Ba2Cu3O7$ / La2/3Ca1/3MnO3 superlattices grown on top

J. Hoppler, J. Stahn, H. Bouyanfif +6

We investigated with synchrotron x-ray diffraction and reflectometry the formation of structural domains in the near-surface region of single crystalline SrTiO3 (001) substrates wi…

cond-mat.mtrl-sci2008★ 13 cited

Evolution of the neutron quasi-elastic scattering through the ferroelectric phase transition in 93%PbZnNbO - 7% PbTiO

G. -M. Rotaru, S. N. Gvasaliya, B. Roessli +3

We show that the neutron diffuse scattering in relaxor ferroelectric (1-x)PbZnNbO - x PbTiO (x=0.07) consists of two components. The first component is…

cond-mat.mtrl-sci2008★ 217 cited

Near-edge x-ray absorption fine structure investigation of graphene

D. Pacilé, M. Papagno, A. Fraile Rodríguez +6

We report the near-edge x-ray absorption fine structure (NEXAFS) spectrum of a single layer of graphite (graphene) obtained by micromechanical cleavage of Highly Ordered Pyrolytic…

cond-mat.mtrl-sci2008★ 18 cited

CO-induced lifting of Au (001) surface reconstruction

M. S. Pierce, K-C Chang, D. C. Hennessy +3

We report CO-induced lifting of the hexagonal surface reconstruction on Au (001). Using in-situ surface x-ray scattering, we determined a pressure-temperature phase diagram for the…