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Catalog Publications

Year 2016
Year 2015
  • 3D porous graphene-based structures- synthesis and applications
    Publication

    Porous carbon-based materials are of the great industrial and academic interest due to their high surface area, low density, good electrical conductivity, chemical inertness and low cost of fabrication. Up to now, the main approach to obtain porous carbon structures has involved the pyrolysis of carbonaceous natural or synthetic precursors. After the isolation of graphene, the interest in 3D porous graphene-based structures (called...

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  • A large family of filled skutterudites stabilized by electron count
    Publication
    • H. Luo
    • J. Krizan
    • L. Muechler
    • N. Haldolaarachchige
    • T. Klimczuk
    • W. Xie
    • M. Fuccillo
    • C. Felser
    • R. J. Cava

    - Nature Communications - Year 2015

    The Zintl concept is important in solid-state chemistry to explain how some compounds that combine electropositive and main group elements can be stable at formulas that at their simplest level do not make any sense. The electronegative elements in such compounds form a polyatomic electron-accepting molecule inside the solid, a ‘polyanion’, that fills its available energy states with electrons from the electropositive elements...

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  • Absence of superconductivity in fluorine-doped neptunium pnictide NpFeAsO
    Publication
    • A. Walters
    • H. Walker
    • R. Springell
    • M. Krisch
    • A. Bosak
    • A. Hill
    • C. Zvorişte-Walters
    • E. Colineau
    • J. Griveau
    • D. Bouëxière... and 3 others

    - JOURNAL OF PHYSICS-CONDENSED MATTER - Year 2015

    X-ray diffraction, specific heat, magnetic susceptibility and inelastic x-ray scattering measurements on the transurarium oxypnictides NpFeAsO and NpFeAsO0.85F0.15 are presented. No superconductivity down to 2 K was observed upon fluorine doping, contrary to the structurally analogous rare-earth pnictides. No modification of the phonon density of states was observed upon doping with fluorine. We discuss our results in light of...

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  • Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
    Publication
    • V. Vitale
    • J. Dziedzic
    • S. Dubois
    • H. Fangohr
    • C. Skylaris

    - Journal of Chemical Theory and Computation - Year 2015

    Density functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFTMD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in...

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