physica status solidi (b)

Cover image for Vol. 249 Issue 2

February 2012

Volume 249, Issue 2

Pages 225–415

  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. Feature Articles
    9. Original Papers
    10. Feature Article
    11. Original Paper
    12. Feature Article
    13. Original Paper
    14. Feature Articles
    15. Information for authors
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      Front Cover: Large scale atomistic simulations of materials: from bio-nano to solids (Phys. Status Solidi B 2/2012)

      Article first published online: 19 JAN 2012 | DOI: 10.1002/pssb.201290000

      Thumbnail image of graphical abstract

      The density functional based tight binding (DFTB) method, originally an approximation to ab initio DFT-LDA, can be viewed as a simple way of getting TB parameters. The cover presents a graphical epitome of the DFTB method (DFTB+ is the corresponding computer program) and its use. The articles assembled in this issue are dedicated to Thomas Frauenheim (see pp. 229–230) who has become a driving force in developing the applications and capabilities of this methodology early on. Starting with studies on complex carbon systems, he extended it to a broad range of materials, from molecules, clusters, surface problems, over voids and vacancies in semiconductor materials, to biological molecules. The atomistic description of nanoscale materials was and is in the center of his interest. Much effort was also directed into the extension of DFTB's capabilities (as implemented into the DFTB+ code) to calculate, e.g., vibrational spectra, STM images, hyperfine coupling constants, optical properties within a DFTB adapted time-dependent DFT approach, electronic transport properties within the non-equilibrium Green's function technique, and non-adiabatic molecular dynamics simulations.

  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. Feature Articles
    9. Original Papers
    10. Feature Article
    11. Original Paper
    12. Feature Article
    13. Original Paper
    14. Feature Articles
    15. Information for authors
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      Back Cover: Ab initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO2/water interfaces (Phys. Status Solidi B 2/2012)

      Anke Butenuth, Gianpietro Moras, Julian Schneider, Mohammad Koleini, Susan Köppen, Robert Meißner, Louise B. Wright, Tiffany R. Walsh and Lucio Colombi Ciacchi

      Article first published online: 19 JAN 2012 | DOI: 10.1002/pssb.201290001

      Thumbnail image of graphical abstract

      The physical and chemical properties of SiO2/water interfaces govern the behaviour of materials for applications in biomedicine, pharmacology, nanoelectronics and in many other fields. Butenuth et al. (pp. 292–305) show that interactions between liquid water and the surface of hydroxylated SiO2 can be efficiently mapped by classical Coulomb and Lennard-Jones potential terms, provided that the potential parameters, especially point charges, are computed accurately by quantum-mechanical methods. The cover images show the distribution of partial charges near a deprotonated hydroxyl group (bottom left), as well as the interaction energy map of water over an amorphous-SiO2 surface (top right). They are rendered in colour codes that indicate increasingly negative charge (from green to dark blue) near the deprotonated site, and a transition between attractive (red) and repulsive (green) interactions during the approach of a single water molecule towards a terminal silanol group.

  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. Feature Articles
    9. Original Papers
    10. Feature Article
    11. Original Paper
    12. Feature Article
    13. Original Paper
    14. Feature Articles
    15. Information for authors
    1. Issue Information

      Article first published online: 19 JAN 2012 | DOI: 10.1002/pssb.201290002

  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. Feature Articles
    9. Original Papers
    10. Feature Article
    11. Original Paper
    12. Feature Article
    13. Original Paper
    14. Feature Articles
    15. Information for authors
    1. You have free access to this content
      Content (Phys. Status Solidi B 2/2012) (pages 225–227)

      Article first published online: 19 JAN 2012 | DOI: 10.1002/pssb.201240905

  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. Feature Articles
    9. Original Papers
    10. Feature Article
    11. Original Paper
    12. Feature Article
    13. Original Paper
    14. Feature Articles
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      Recent and forthcoming publications in pss (page 228)

      Article first published online: 19 JAN 2012 | DOI: 10.1002/pssb.201240906

  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. Feature Articles
    9. Original Papers
    10. Feature Article
    11. Original Paper
    12. Feature Article
    13. Original Paper
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      A tribute to Thomas Frauenheim (pages 229–230)

      Thomas Frauenheim

      Article first published online: 19 JAN 2012 | DOI: 10.1002/pssb.201240907

  7. Feature Articles

    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. Feature Articles
    9. Original Papers
    10. Feature Article
    11. Original Paper
    12. Feature Article
    13. Original Paper
    14. Feature Articles
    15. Information for authors
    1. Large scale atomistic simulations of materials: from bio-nano to solids

    2. Extensions of DFTB to investigate molecular complexes and clusters (pages 245–258)

      Mathias Rapacioli, Aude Simon, Léo Dontot and Fernand Spiegelman

      Article first published online: 27 DEC 2011 | DOI: 10.1002/pssb.201100615

    3. A comparative study of density functional and density functional tight binding calculations of defects in graphene (pages 276–282)

      Alberto Zobelli, Viktoria Ivanovskaya, Philipp Wagner, Irene Suarez-Martinez, Abu Yaya and Chris P. Ewels

      Article first published online: 23 DEC 2011 | DOI: 10.1002/pssb.201100630

  8. 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. Feature Articles
    9. Original Papers
    10. Feature Article
    11. Original Paper
    12. Feature Article
    13. Original Paper
    14. Feature Articles
    15. Information for authors
    1. Large scale atomistic simulations of materials: from bio-nano to solids

      Ab initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO2/water interfaces (pages 292–305)

      Anke Butenuth, Gianpietro Moras, Julian Schneider, Mohammad Koleini, Susan Köppen, Robert Meißner, Louise B. Wright, Tiffany R. Walsh and Lucio Colombi Ciacchi

      Article first published online: 23 DEC 2011 | DOI: 10.1002/pssb.201100786

    2. Evolution of physical properties of conjugated systems (pages 306–316)

      Wun-Fan Li, Marcin Andrzejak and Henryk A. Witek

      Article first published online: 23 DEC 2011 | DOI: 10.1002/pssb.201100651

  9. 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. Feature Articles
    9. Original Papers
    10. Feature Article
    11. Original Paper
    12. Feature Article
    13. Original Paper
    14. Feature Articles
    15. Information for authors
    1. Large scale atomistic simulations of materials: from bio-nano to solids

  10. Original Paper

    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. Feature Articles
    9. Original Papers
    10. Feature Article
    11. Original Paper
    12. Feature Article
    13. Original Paper
    14. Feature Articles
    15. Information for authors
    1. Large scale atomistic simulations of materials: from bio-nano to solids

      Structural properties of metal-organic frameworks within the density-functional based tight-binding method (pages 335–342)

      Binit Lukose, Barbara Supronowicz, Petko St. Petkov, Johannes Frenzel, Agnieszka B. Kuc, Gotthard Seifert, Georgi N. Vayssilov and Thomas Heine

      Article first published online: 23 DEC 2011 | DOI: 10.1002/pssb.201100634

  11. 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. Feature Articles
    9. Original Papers
    10. Feature Article
    11. Original Paper
    12. Feature Article
    13. Original Paper
    14. Feature Articles
    15. Information for authors
    1. Large scale atomistic simulations of materials: from bio-nano to solids

      In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition (pages 343–359)

      W. G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers and U. Gerstmann

      Article first published online: 27 DEC 2011 | DOI: 10.1002/pssb.201100457

  12. Original Paper

    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. Feature Articles
    9. Original Papers
    10. Feature Article
    11. Original Paper
    12. Feature Article
    13. Original Paper
    14. Feature Articles
    15. Information for authors
    1. Large scale atomistic simulations of materials: from bio-nano to solids

      Identification of defects at the interface between 3C-SiC quantum dots and a SiO2 embedding matrix (pages 360–367)

      Márton Vörös, Adam Gali, Efthimios Kaxiras, Thomas Frauenheim and Jan M. Knaup

      Article first published online: 23 DEC 2011 | DOI: 10.1002/pssb.201100527

  13. Feature Articles

    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. Feature Articles
    9. Original Papers
    10. Feature Article
    11. Original Paper
    12. Feature Article
    13. Original Paper
    14. Feature Articles
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    1. Large scale atomistic simulations of materials: from bio-nano to solids

    2. Excited state properties of Si quantum dots (pages 401–412)

      Rui-Qin Zhang, Abir De Sarkar, Thomas A. Niehaus and Thomas Frauenheim

      Article first published online: 27 DEC 2011 | DOI: 10.1002/pssb.201100719

  14. 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. Feature Articles
    9. Original Papers
    10. Feature Article
    11. Original Paper
    12. Feature Article
    13. Original Paper
    14. Feature Articles
    15. Information for authors
    1. Information for authors (pages 414–415)

      Article first published online: 19 JAN 2012 | DOI: 10.1002/pssb.201240908

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