Layered Multiple Scattering Approach to Hard X-ray Photoelectron Diffraction: Theory and Application
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2024
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| author | Vo, Trung-Phuc Tkach, Olena Tricot, Sylvain Sebilleau, Didier Braun, Jurgen Pulkkinen, Aki Winkelmann, Aimo Fedchenko, Olena Lytvynenko, Yaryna Vasilyev, Dmitry Elmers, Hans-Joachim Schonhense, Gerd Minar, Jan |
| author_facet | Vo, Trung-Phuc Tkach, Olena Tricot, Sylvain Sebilleau, Didier Braun, Jurgen Pulkkinen, Aki Winkelmann, Aimo Fedchenko, Olena Lytvynenko, Yaryna Vasilyev, Dmitry Elmers, Hans-Joachim Schonhense, Gerd Minar, Jan |
| contents | Photoelectron diffraction (PED) is a powerful and essential experimental technique for resolving the structure of surfaces with sub-angstrom resolution. In the high energy regime, researchers in angle-resolved photoemission spectroscopy (ARPES) observe modulating patterns attributed to X-ray-PED (XPD) effects. This is accompanied by other challenges such as low cross-sections, significant photon momentum transfer, and non-negligible phonon scattering. Overall, XPD is not only an advantageous approach but also exhibits unexpected effects. To disentangle these diffraction influences, we present a PED implementation for the SPRKKR package that utilizes multiple scattering theory and a one-step model in the photoemission process. Unlike real-space implementations of the multiple scattering XPD formalism, we propose a k-space implementation based on the layer KKR method. The main advantage of this method is its ability to address a very broad kinetic energy range (20-8000 eV) without convergence problems related to angular momentum and cluster size. Furthermore, the so-called alloy analogy model can be used to simulate XPD at finite temperatures as well as XPD effects observed in soft and hard X-ray ARPES. For practical applications, we have calculated the circular dichroism in angular distributions (CDAD) associated with core-level photoemission of 2p from Si(100) and 3p from Ge(100). Photoelectrons are excited by hard X-rays (6000 eV) with right and left circularly polarized radiation (RCP and LCP, respectively). |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_09669 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Layered Multiple Scattering Approach to Hard X-ray Photoelectron Diffraction: Theory and Application Vo, Trung-Phuc Tkach, Olena Tricot, Sylvain Sebilleau, Didier Braun, Jurgen Pulkkinen, Aki Winkelmann, Aimo Fedchenko, Olena Lytvynenko, Yaryna Vasilyev, Dmitry Elmers, Hans-Joachim Schonhense, Gerd Minar, Jan Strongly Correlated Electrons Photoelectron diffraction (PED) is a powerful and essential experimental technique for resolving the structure of surfaces with sub-angstrom resolution. In the high energy regime, researchers in angle-resolved photoemission spectroscopy (ARPES) observe modulating patterns attributed to X-ray-PED (XPD) effects. This is accompanied by other challenges such as low cross-sections, significant photon momentum transfer, and non-negligible phonon scattering. Overall, XPD is not only an advantageous approach but also exhibits unexpected effects. To disentangle these diffraction influences, we present a PED implementation for the SPRKKR package that utilizes multiple scattering theory and a one-step model in the photoemission process. Unlike real-space implementations of the multiple scattering XPD formalism, we propose a k-space implementation based on the layer KKR method. The main advantage of this method is its ability to address a very broad kinetic energy range (20-8000 eV) without convergence problems related to angular momentum and cluster size. Furthermore, the so-called alloy analogy model can be used to simulate XPD at finite temperatures as well as XPD effects observed in soft and hard X-ray ARPES. For practical applications, we have calculated the circular dichroism in angular distributions (CDAD) associated with core-level photoemission of 2p from Si(100) and 3p from Ge(100). Photoelectrons are excited by hard X-rays (6000 eV) with right and left circularly polarized radiation (RCP and LCP, respectively). |
| title | Layered Multiple Scattering Approach to Hard X-ray Photoelectron Diffraction: Theory and Application |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2411.09669 |