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
  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

      Rational designs of crystal solid-solution materials for lithium-ion batteries (pages 2027–2031)

      Ting Luo, Caixia Zhang, Zhiyong Zhang, Yingdan Zhu and Jun Li

      Version of Record online: 21 JUL 2011 | DOI: 10.1002/pssb.201147085

    2. Magnetic coupling in dilute magnetic semiconductors: A new perspective (pages 2032–2036)

      Antonis N. Andriotis and Madhu Menon

      Version of Record online: 24 JUN 2011 | DOI: 10.1002/pssb.201147120

    3. The reactive sites in faceted anatase nanoparticles (pages 2037–2043)

      Hong Wang and James P. Lewis

      Version of Record online: 24 JUN 2011 | DOI: 10.1002/pssb.201147134

    4. 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

    5. 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

    6. On the measurement of the Casimir torque (pages 2064–2071)

      Xiang Chen and John C. H. Spence

      Version of Record online: 8 JUN 2011 | DOI: 10.1002/pssb.201147150

    7. Failure of potassium dimer formation on the β-SiC(100)-c(4 × 2) surface (pages 2072–2075)

      Barry Haycock, José Ortega and James P. Lewis

      Version of Record online: 3 AUG 2011 | DOI: 10.1002/pssb.201147170

    8. 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

    9. 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

    10. Materials preparation, manipulation, and structure

      Composition and orientation dependence of the interfacial energy in Fe–Cr stainless steel alloys (pages 2087–2090)

      Song Lu, Qing-Miao Hu, Börje Johansson and Levente Vitos

      Version of Record online: 31 MAR 2011 | DOI: 10.1002/pssb.201147123

    11. 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

    12. Elastic properties and electronic structures of Mg[BOND]Ce intermetallic compounds from first-principles calculations (pages 2097–2102)

      Fang Yang, Ji-Wei Wang, Jiang-Ling Ke, Zheng-Gui Pan and Bi-Yu Tang

      Version of Record online: 13 MAY 2011 | DOI: 10.1002/pssb.201046570

    13. Comparison of internal friction and torsion strain spectra for the cubic–tetragonal transformation of PMN-32PT crystal (pages 2103–2106)

      XiaoYi Wu, XiaoMin Xiong, XinGui Tang, XiangYong Zhao, HaoSu Luo and JinXiu Zhang

      Version of Record online: 13 MAY 2011 | DOI: 10.1002/pssb.201046587

    14. 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

    15. Thermal wave propagation in thin films on substrate: the time-harmonic thermal transfer function (pages 2128–2141)

      Hilmar Straube, Otwin Breitenstein and Jan-Martin Wagner

      Version of Record online: 26 MAY 2011 | DOI: 10.1002/pssb.201147014

    16. Nanostructures, thin films, surfaces and interfaces

    17. Electronic states

      A fundamental requirement for crystal-field parametrization (pages 2159–2164)

      Jacek Mulak and Maciej Mulak

      Version of Record online: 14 APR 2011 | DOI: 10.1002/pssb.201046636

    18. Elastic properties and inter-atomic bonding in layered Fe–Cu arsenide oxide Sr2Fe2CuAs2O2 (pages 2165–2169)

      Igor R. Shein, Vyacheslav V. Bannikov and Alexander L. Ivanovskii

      Version of Record online: 14 APR 2011 | DOI: 10.1002/pssb.201147050

    19. Optical properties

      Temperature-dependent study of the Raman A mode of Cu2ZnSnS4 thin films (pages 2170–2174)

      Prashant K. Sarswat, Michael L. Free and Ashutosh Tiwari

      Version of Record online: 14 APR 2011 | DOI: 10.1002/pssb.201046477

    20. 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

    21. Magnetic properties; magnetic resonances

    22. 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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