English  |  正體中文  |  简体中文  |  Items with full text/Total items : 51756/86971 (60%)
Visitors : 8358469      Online Users : 100
RC Version 7.0 © Powered By DSPACE, MIT. Enhanced by NTU Library & TKU Library IR team.
Scope Tips:
  • please add "double quotation mark" for query phrases to get precise results
  • please goto advance search for comprehansive author search
  • Adv. Search
    HomeLoginUploadHelpAboutAdminister Goto mobile version
    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/27624


    Title: An ab initio approach to determining the parameters of the model Hamiltonian ˆH
    Authors: Fu, Rouli;李明憲;Lee, M. H.;Payne, M. C.
    Contributors: 淡江大學物理學系
    Date: 1996-04-08
    Issue Date: 2009-12-31 10:30:44 (UTC+8)
    Publisher: Institute of Physics (IOP)
    Abstract: By means of ab initio total-energy pseudopotential calculations, the parameters of the model Hamiltonian for trans-(CH)x are determined. The structural parameters of the ground state are obtained by relaxing the positions of the atoms and determining the lowest energy states for different lattice constants. The results are in agreement with experiments. Then, applying constraints to the system, we calculate the cohesive energies of dimerization for various dimerized displacements. Comparing these cohesive energies with those given by the model Hamiltonian, we determine the effective interaction strengths of the model Hamiltonian. With the above-mentioned parameters, the localized states of solitons are calculated. We find six localized soliton modes, three with odd parity and three with even parity. The former and the latter are, respectively, qualitatively consistent with the Raman and infrared spectra of the material.
    Relation: Journal of Physics: Condensed Matter 8(15), pp.2539-2548
    DOI: 10.1088/0953-8984/8/15/005
    Appears in Collections:[物理學系暨研究所] 期刊論文

    Files in This Item:

    File Description SizeFormat
    0KbUnknown310View/Open
    An ab initio approach to determining the parameters of the model hamiltonian H.pdf222KbAdobe PDF0View/Open
    index.html0KbHTML55View/Open
    index.html0KbHTML6View/Open

    All items in 機構典藏 are protected by copyright, with all rights reserved.


    DSpace Software Copyright © 2002-2004  MIT &  Hewlett-Packard  /   Enhanced by   NTU Library & TKU Library IR teams. Copyright ©   - Feedback