Band structures built by the elongation method

Anna Pomogaeva, Michael Springborg, Bernard Kirtman, Feng Long Gu, Yuriko Aoki

    Research output: Contribution to journalArticle

    20 Citations (Scopus)

    Abstract

    A recently proposed approach for extracting band structures from finite-cluster calculations is improved so that (avoided) band crossings can be handled and the problems related to so-called doublings and holes are reduced. In particular, we demonstrate how the method can be combined with the elongation method for the finite-system calculations and apply it to extracting band structures for polymers from oligomer calculations. As illustrations of the approach we discuss a chain of water molecules, polyacetylene, polyethylene, and a BN nanotube without and with an impurity.

    Original languageEnglish
    Article number194106
    JournalJournal of Chemical Physics
    Volume130
    Issue number19
    DOIs
    Publication statusPublished - Jun 1 2009

    All Science Journal Classification (ASJC) codes

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry

    Fingerprint Dive into the research topics of 'Band structures built by the elongation method'. Together they form a unique fingerprint.

  • Cite this

    Pomogaeva, A., Springborg, M., Kirtman, B., Gu, F. L., & Aoki, Y. (2009). Band structures built by the elongation method. Journal of Chemical Physics, 130(19), [194106]. https://doi.org/10.1063/1.3131262