GW-BSE Calculation of the Optical Response of Spin-polarized ...

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Optical Absorption with e-h• Significant excitoniceffects are found inthe opticalabsorptionspectrum. The mostprominent peak ischanged from 5.1eV to 4.5 eV.• This enhancedexcitonic effect isdue to the nature oflocalized d electronstates.
Compare with Experiment• The position ofthe mostprominent peakin experiment islocated at 4.2eV, while ourcalculated peakis at 4.5 eV.[experiment from Power, et al., 1970]
Page 1 and 2: GW-BSE Calculation of the Optical R
Page 3 and 4: I. An Introduction of the GW+BSEMet
Page 5 and 6: Many-body Perturbation Theory(Singl
Page 7 and 8: Include the Spin Degree ofFreedom i
Page 9 and 10: Include the Spin Degree ofFreedom i
Page 11 and 12: Optical spectrum
Page 13 and 14: Graphene Nanoribbons (GNRs)Hongjie
Page 15 and 16: Quasiparticle Energies of ZGNRs12-Z
Page 17 and 18: Optical Absorption Spectra ofZGNRs
Page 19 and 20: Exciton E 112(8-ZGNR)Hole
Page 21 and 22: III. The Electronic Structure and O
Page 23 and 24: Review of Past ab initio StudiesThe
Page 25 and 26: GW Results• The d - d band gap is
Page 27: Optical Absorption without e-h• T
Page 31: AcknowledgeCollaborators:• Prof.

GW-BSE Calculation of the Optical Response of Spin-polarized ...

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