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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
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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 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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