physica status solidi (b)

Cover image for Vol. 248 Issue 9

September 2011

Volume 248, Issue 9

Pages 1981–2204

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Back Cover
    4. Issue Information
    5. Contents
    6. Recent and forthcoming publications in pss
    7. Dedication
    8. Review Article
    9. Feature Article
    10. Original Papers
    11. Information for authors
    1. Front Cover: Large-scale simulations in materials science (Phys. Status Solidi B 9/2011)

      David Drabold, Alex Demkov, James P. Lewis, José Ortega, Wolfgang Windl and Stuart Lindsay

      Version of Record online: 25 AUG 2011 | DOI: 10.1002/pssb.201190027

      Thumbnail image of graphical abstract

      The front cover image of this issue shows the “Fireball” – an artistic ball and stick view (by Daniel G. Trabada) of the β-SiC(100) surface. The background alludes to the firstprinciples molecular-dynamics technique FIREBALL (see the Review Article by James P. Lewis et al. on pp. 1989–2007): The “fireball” orbitals used in this computational approach are obtained from atomic calculations in which the orbitals are confined within a given cut-off radius. The effect of this confinement is to increase the energy of the atoms, depicted here as microscopic “balls of fire”. The FIREBALL method is based on the Sankey–Niklewski approach, one of the outstanding advancements in electronic structure density-functional methods. Lewis et al. report on several improved theoretical developments and recent application to a variety of systems ranging from biomolecules to semiconductors. The review and 12 more articles in this issue compose the special section “Large-scale simulations in materials science”, dedicated to Otto F. Sankey (see pp. 1987–1988).

  2. Back Cover

    1. Top of page
    2. Cover Picture
    3. Back Cover
    4. Issue Information
    5. Contents
    6. Recent and forthcoming publications in pss
    7. Dedication
    8. Review Article
    9. Feature Article
    10. Original Papers
    11. Information for authors
    1. Back Cover: Simulating the organic-molecule/metal interface TCNQ/Au(111) (Phys. Status Solidi B 9/2011)

      José I. Martínez, Enrique Abad, Fernando Flores and José Ortega

      Version of Record online: 25 AUG 2011 | DOI: 10.1002/pssb.201190028

      Thumbnail image of graphical abstract

      The growing market of organic electronics relies on the use of organic conjugated molecules as components of multilayer devices, whose performance depends critically on the energy barriers that control the carrier transport between layers, and the electronic transport in a nanocontact between a single molecule and metal electrodes. As shown by José I. Martínez et al. (pp. 2044–2049), theoretical STM imaging arises as a powerful tool in this novel researching field, validating the obtained interfacial geometries compared with the experimental STM for the TCNQ/Au(111) self-assembled structure, as well as the complementary electronic structure analysis.

  3. Issue Information

    1. Top of page
    2. Cover Picture
    3. Back Cover
    4. Issue Information
    5. Contents
    6. Recent and forthcoming publications in pss
    7. Dedication
    8. Review Article
    9. Feature Article
    10. Original Papers
    11. Information for authors
    1. Issue Information

      Version of Record online: 25 AUG 2011 | DOI: 10.1002/pssb.201190029

  4. Contents

    1. Top of page
    2. Cover Picture
    3. Back Cover
    4. Issue Information
    5. Contents
    6. Recent and forthcoming publications in pss
    7. Dedication
    8. Review Article
    9. Feature Article
    10. Original Papers
    11. Information for authors
  5. Recent and forthcoming publications in pss

    1. Top of page
    2. Cover Picture
    3. Back Cover
    4. Issue Information
    5. Contents
    6. Recent and forthcoming publications in pss
    7. Dedication
    8. Review Article
    9. Feature Article
    10. Original Papers
    11. Information for authors
    1. Recent and forthcoming publications in pss (page 1985)

      Version of Record online: 25 AUG 2011 | DOI: 10.1002/pssb.201140833

  6. Dedication

    1. Top of page
    2. Cover Picture
    3. Back Cover
    4. Issue Information
    5. Contents
    6. Recent and forthcoming publications in pss
    7. Dedication
    8. Review Article
    9. Feature Article
    10. Original Papers
    11. Information for authors
    1. Large-scale simulations in materials science

      Dedication (pages 1987–1988)

      David Drabold, Alex Demkov, James P. Lewis, José Ortega, Wolfgang Windl and Stuart Lindsay

      Version of Record online: 25 AUG 2011 | DOI: 10.1002/pssb.201140121

  7. Review Article

    1. Top of page
    2. Cover Picture
    3. Back Cover
    4. Issue Information
    5. Contents
    6. Recent and forthcoming publications in pss
    7. Dedication
    8. Review Article
    9. Feature Article
    10. Original Papers
    11. Information for authors
    1. Large-scale simulations in materials science

      Advances and applications in the FIREBALLab initio tight-binding molecular-dynamics formalism (pages 1989–2007)

      James P. Lewis, Pavel Jelínek, José Ortega, Alexander A. Demkov, Daniel G. Trabada, Barry Haycock, Hao Wang, Gary Adams, John K. Tomfohr, Enrique Abad, Hong Wang and David A. Drabold

      Version of Record online: 12 AUG 2011 | DOI: 10.1002/pssb.201147259

  8. Feature Article

    1. Top of page
    2. Cover Picture
    3. Back Cover
    4. Issue Information
    5. Contents
    6. Recent and forthcoming publications in pss
    7. Dedication
    8. Review Article
    9. Feature Article
    10. Original Papers
    11. Information for authors
    1. Large-scale simulations in materials science

      Semiclassical simulations in materials science (pages 2008–2014)

      Chen-Wei Jiang, Xiang Zhou, Zhibin Lin, Rui-Hua Xie, Fu-Li Li, Meng Gao and Roland E. Allen

      Version of Record online: 22 JUN 2011 | DOI: 10.1002/pssb.201147141

  9. Original Papers

    1. Top of page
    2. Cover Picture
    3. Back Cover
    4. Issue Information
    5. Contents
    6. Recent and forthcoming publications in pss
    7. Dedication
    8. Review Article
    9. Feature Article
    10. Original Papers
    11. Information for authors
    1. Large-scale simulations in materials science

    2. Simulating the organic-molecule/metal interface TCNQ/Au(111) (pages 2044–2049)

      José I. Martínez, Enrique Abad, Fernando Flores and José Ortega

      Version of Record online: 30 JUN 2011 | DOI: 10.1002/pssb.201147136

    3. Energy landscape of silicon tetra-interstitials using an optimized classical potential (pages 2050–2055)

      Yaojun A. Du, Thomas J. Lenosky, Richard G. Hennig, Stefan Goedecker and John W. Wilkins

      Version of Record online: 22 JUN 2011 | DOI: 10.1002/pssb.201147137

    4. Emerging physics of oxide heterostructures (pages 2076–2081)

      A. A. Demkov, A. Posadas, H. Seo, J. K. Lee and N. Sai

      Version of Record online: 1 JUN 2011 | DOI: 10.1002/pssb.201147181

    5. Pentagonal puckering in a sheet of amorphous graphene (pages 2082–2086)

      Y. Li, F. Inam, Avishek Kumar, M. F. Thorpe and D. A. Drabold

      Version of Record online: 11 JUL 2011 | DOI: 10.1002/pssb.201147195

    6. Materials preparation, manipulation, and structure

    7. 17O NQR and 13C NMR study of hydrogen-bonded organic ferroelectric croconic acid (pages 2091–2096)

      Janez Seliger, Janez Plavec, Primož Šket, Veselko Žagar and Robert Blinc

      Version of Record online: 5 MAY 2011 | DOI: 10.1002/pssb.201046649

    8. Lattice properties and dynamics, diffusion

      Elastic properties of novel rhenium nitrides from first principles (pages 2107–2111)

      Xianfeng Hao, Yuanhui Xu, Zhiping Li, Lei Wang, Faming Gao and Debao Xiao

      Version of Record online: 25 MAR 2011 | DOI: 10.1002/pssb.201046576

    9. Nanostructures, thin films, surfaces and interfaces

    10. Electronic states

    11. Optical properties

    12. Resonant multiple diffraction of light in 3D opal-like photonic crystals (pages 2175–2179)

      V. G. Fedotov, A. V. Sel'kin, T. A. Ukleev, A. Yu. Men'shikova and N. N. Shevchenko

      Version of Record online: 6 MAY 2011 | DOI: 10.1002/pssb.201046382

    13. Magnetic properties; magnetic resonances

    14. Kondo lattice – fluctuating valence transition in Ce(Cu1–xNix)4Al compounds (pages 2186–2191)

      T. Toliński, D. Kostrzewa, K. Synoradzki, A. Szlaferek, M. Wencka and J. Dolinšek

      Version of Record online: 21 APR 2011 | DOI: 10.1002/pssb.201046341

  10. Information for authors

    1. Top of page
    2. Cover Picture
    3. Back Cover
    4. Issue Information
    5. Contents
    6. Recent and forthcoming publications in pss
    7. Dedication
    8. Review Article
    9. Feature Article
    10. Original Papers
    11. Information for authors
    1. Information for authors (pages 2203–2204)

      Version of Record online: 25 AUG 2011 | DOI: 10.1002/pssb.201140834

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