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Volumn 11, Issue 21, 1999, Pages 4163-4177

Charge-transfer variation caused by symmetry breaking in a mixed-stack organic compound: TTF-2, 5Cl2BQ

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Indexed keywords


EID: 0000401229     PISSN: 09538984     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-8984/11/21/305     Document Type: Article
Times cited : (9)

References (41)
  • 19
    • 24044528256 scopus 로고    scopus 로고
    • Relaxations of excited states and photoinduced phase transitions
    • ed K Nasu (Berlin: Springer)
    • Luty T 1996 Relaxations of excited states and photoinduced phase transitions Proc. 19th. Taniguchi Symp. ed K Nasu (Berlin: Springer)
    • (1996) Proc. 19th. Taniguchi Symp.
    • Luty, T.1
  • 30
    • 24044501366 scopus 로고    scopus 로고
    • note
    • 1 and those extracted from previous ab initio calculations limited to three k-points along Γ-Y [17] is quite negligible and mainly due to the better estimation of the weights in the present work. This, and other numerical tests, proves that to get a stable value for the gap and charge transfer, it is fundamental to consider at least these three k-points. For a quantitative estimate of the 3D effects, more k-points in RBZ are needed.
  • 33
    • 24044492953 scopus 로고
    • PhD Thesis University Rennes 1, France
    • - and the lattice contraction is nearly negligible.
    • (1994)
    • Le Cointe, M.1
  • 39
    • 24044532974 scopus 로고    scopus 로고
    • note
    • 2BQ [5]: a = 7.935 Å, b = 7.216 Å, c = 6.844 Å, α = 106.9°, β= 97.58°, γ = 93.66°.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.