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Volumn 75, Issue 10, 2007, Pages

Shear-strain-induced structural and electronic modifications of the molecular crystal 1,1-diamino-2,2-dinitroethylene: Slip-plane flow and band gap relaxation

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EID: 33947232619     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.75.104111     Document Type: Article
Times cited : (61)

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    • Note that this band-gap value is obtained by GGA DFT and is underestimated as expected from this method. There are no reliable experimental data on optical absorption in FOX-7 to compare these results with at this moment. Some estimates are available from other theoretical studies, see for example, discussion in regard to the band gap of FOX-7 calculated with a variety of different methods in MRS Proceedings No. edited by R. W. Armstrong, N. N. Thadhani, W. H. Wilson, J. J. Gilman, Z. Munir, and R. L. Simpson (Materials Research Society, Pittsburgh
    • Note that this band-gap value is obtained by GGA DFT and is underestimated as expected from this method. There are no reliable experimental data on optical absorption in FOX-7 to compare these results with at this moment. Some estimates are available from other theoretical studies, see for example, discussion in regard to the band gap of FOX-7 calculated with a variety of different methods in M. M. Kuklja, F. J. Zerilli, and P. Sushko, Symposium AA, Synthesis, Characterization and Properties of Energetic/Reactive Nanomaterials, MRS Proceedings No. 800, edited by, R. W. Armstrong,,, N. N. Thadhani,,, W. H. Wilson,,, J. J. Gilman,,, Z. Munir,, and, R. L. Simpson, (Materials Research Society, Pittsburgh, 2004), pp. 211-222.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.