Photoelectron diffraction(PED)is a powerful technique for resolving surface structures with subangstrom precision.At high photon energies,angle-resolved photoemission spectroscopy(ARPES)reveals PED effects,often chall...Photoelectron diffraction(PED)is a powerful technique for resolving surface structures with subangstrom precision.At high photon energies,angle-resolved photoemission spectroscopy(ARPES)reveals PED effects,often challenged by small cross-sections,momentum transfer,and phonon scattering.X-ray PED(XPD)is not only an advantageous approach but also exhibits unexpected effects.We present a PED implementation for the spin-polarized relativistic Korringa-Kohn-Rostoker(SPRKKR)package to disentangle them,employing multiple scattering theory and a one-step photoemission model.Unlike conventional real-space approaches,our method uses a k-space formulation via the layer-KKR method,offering efficient and accurate calculations across a wide energy range(20-8000 eV)without angular momentum or cluster size convergence issues.Additionally,the alloy analogymodel enables simulations of finite-temperature XPDand effects in soft/hard X-ray ARPES.Applications includemodeling circular dichroism in angular distributions(CDAD)in core-level photoemission of Si(100)2p and Ge(100)3p,excited by 6000 eV photons with circular polarization.展开更多
基金supported by the project Quantum materials for applications in sustainable technologies(QM4ST),funded as project No.CZ.02.01.01/00/22_008/0004572 by Program Johannes Amos Commenius,call Excellent Research(T.-P.V.,J.M.,A.P.)the Czech Science Foundation Grant No.GAČR 23-04746S(T.-P.V.)+3 种基金In addition,T.-P.V.,S.T.,D.S.,A.P.,and J.M.acknowledge partial funding from Horizon Europe MSCA Doctoral network grant n.101073486,EUSpecLab,funded by the European UnionThis work was also supported by the Deutsche Forschungsgemeinschaft,Grant No.TRR288–422213477(Project B04)by the Federal Ministry of Education and Research(BMBF,Project 05K22UM2)A.W.was supported by the Polish National Science Center(NCN),grant no.2020/37/B/ST5/03669.
文摘Photoelectron diffraction(PED)is a powerful technique for resolving surface structures with subangstrom precision.At high photon energies,angle-resolved photoemission spectroscopy(ARPES)reveals PED effects,often challenged by small cross-sections,momentum transfer,and phonon scattering.X-ray PED(XPD)is not only an advantageous approach but also exhibits unexpected effects.We present a PED implementation for the spin-polarized relativistic Korringa-Kohn-Rostoker(SPRKKR)package to disentangle them,employing multiple scattering theory and a one-step photoemission model.Unlike conventional real-space approaches,our method uses a k-space formulation via the layer-KKR method,offering efficient and accurate calculations across a wide energy range(20-8000 eV)without angular momentum or cluster size convergence issues.Additionally,the alloy analogymodel enables simulations of finite-temperature XPDand effects in soft/hard X-ray ARPES.Applications includemodeling circular dichroism in angular distributions(CDAD)in core-level photoemission of Si(100)2p and Ge(100)3p,excited by 6000 eV photons with circular polarization.
