English  |  正體中文  |  简体中文  |  Items with full text/Total items : 58323/91867 (63%)
Visitors : 14040774      Online Users : 79
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/987654321/72753


    Title: Dynamical linear response of TDDFT with LDA+U functional: Strongly hybridized Frenkel excitons in NiO
    Authors: Lee, Chi-Cheng;Hsueh, H.C.;Ku, Wei
    Contributors: 淡江大學物理學系
    Date: 2010-08-30
    Issue Date: 2011-10-24 11:07:13 (UTC+8)
    Publisher: College Park: American Physical Society
    Abstract: Within the framework of time-dependent density-functional theory (TDDFT), we derive the dynamical linear response of local-density approximation plus U functional and benchmark it on NiO, a prototypical Mott insulator. Formulated using real-space Wannier functions, our computationally inexpensive framework gives detailed insights into the formation of tightly bound Frenkel excitons with reasonable accuracy. Specifically, a strong hybridization of multiple excitons is found to significantly modify the exciton properties. Furthermore, our study exposes a significant generic limitation of adiabatic approximation in TDDFT with hybrid functionals and in existing Bethe-Salpeter-equation approaches, advocating the necessity of strongly energy-dependent kernels in future development.
    Relation: Physical Review B 82(8), 081106(4pages)
    DOI: 10.1103/PhysRevB.82.081106
    Appears in Collections:[Graduate Institute & Department of Physics] Journal Article

    Files in This Item:

    File Description SizeFormat
    1098-0121_82(8)p081106(4pages).pdf243KbAdobe PDF213View/Open
    index.html期刊資訊0KbHTML198View/Open
    index.html館藏資訊0KbHTML136View/Open
    index.html0KbHTML136View/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