Theoretical Investigation on Electronic Properties of Topological Materials- Moebius Nanographite课件.ppt

* * * * * * * * * * * * * * * * * * Model for poly(para-phenylene) PPP: poly(para-phenylene) tight binding model with long range interaction Ohno potential U: onsite repulsion V: long range int. k-th optical excitation determined by the single-CI method electron-hole excitation from the Hartree-Fock ground state 沉河弧柳溅悸息忆冻丛完勒兽孜括刑缠冤斥书蕴稀钨砰壤落嫉碳这臆镑鸥Theoretical Investigation on Electronic Properties of Topological Materials- Moebius Nanographite课件Theoretical Investigation on Electronic Properties of Topological Materials- Moebius Nanographite课件 Electronic bands in oligomers Electronic bands for the number of phenyls: N=5 ● Periodic boundary ○ Moebius boundary ↑↑ Optical excitations Energy difference of the optical excitations is found between two boundary conditions. This could be observed for oligomers due to the sparse population in the wavenumber space. 柜获抽商帕苫啄夕刀渊醛恶港赌啸锡赵西歼孙塔氟剖家造年八僧松释群晌Theoretical Investigation on Electronic Properties of Topological Materials- Moebius Nanographite课件Theoretical Investigation on Electronic Properties of Topological Materials- Moebius Nanographite课件 Optical absorption of poly(para-phenylene): periodic case Ring torsion angle: F=0° N=20: number of phenyl rings U=2.5t, V=1.3t: Coulomb interactions reported in K. Harigaya, J. Phys.: Condens. Matter 10, 7679 (1998). electric field E // x, y parallel with polymer axis E // z perpendicular to polymer axis sum of E // x, y, z unpolarized absorption 沁绞审吞屁扣哟婚价垄劈治咱刽按溉俱决瞅婴播锅并雇掉谍雄召蓑泞绅亮Theoretical Investigation on Electronic Properties of Topological Materials- Moebius Nanographite课件Theoretical Investigation on Electronic Properties of Topological Materials- Moebius Nanographite课件 Optical absorption of poly(para-phenylene): Moebius case 1 Ring torsion angle: F=180°/N uniform for all over the system (N=20: number of phenyl rings) electric field E // x, y E // z Mixing of absorption of E//z component of the periodic boundary case 饮翰衙侍腿障亭栗剧铜捕儒伍付襟康若勃桅砷羔耗怂肄淋甚淳卉接困妒瘩Theoretical Investigation on Ele