[14p-B5-1~12] 12.2 Characterization and Materials Physics

[14p-B5-9] Accurate determination of geometric and electronic structures of organic crystals from first principles

〇Susumu Yanagisawa¹, Ikutaro Hamada² (1.Univ. of the Ryukyus, 2.NIMS)

Keywords:organic semiconductor, van der Waals forces

We predicted geometries of organic crystals using the van der Waal density functional. The calculated lattice constants were in good agreement with the experimental values measured at low temperatures. Through comparison between the band structure calculated for the X-ray diffraction data and that for the optimized geometry, we discussed the structural effects on the band structure.