Presentation Information
[1P02]ARPES calculation of Fe3O4(001) surface using multiple scattering theory with spin-polarized DFT+U potentials
*Tomoya Ishikawa1, Peter Krüger1 (1. Graduate School of Science and Engineering, Chiba University)
Angle-resolved photoemission spectroscopy is the most important experimental method to measure the band dispersion. Here, We perform calculation ARPES calculations using the one-step model of photoemission and Real-Space Multiple scattering[1]. The atomic potentials are generated from the output of the widely used DFT software VASP. A method using multiple scattering theory based on the VASP potential was previously established in XAS[2]. Here we generalize this method to spin-polarized and/or DFT+U potentials and applied it to ARPES of Fe3O4.The ARPES pattern compares well with a previous approach based on LMTO potentials[3]. Compared to the former, which employed atomic potentials from Fe3O4 bulk, the present approach allows to describe the surface potential of the reconstructed Fe3O4(001) surface[4] much more accurately. References [1] P. Krüger, F. Da Pieve, J. Osterwalder Phys. Rev. B 83 115437 (2011) [2] Junqing Xu, Peter Krüger, et.al Phys. Rev. B 92, 125408 (2015) [3] Mert Taskin et al, Phys. Rev. B 108, 155403 (2023) [4] R. Bliem et al, Science 346, 1215-1218 (2014)