Regensburg 2022 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 49: Oxide Surfaces 1
O 49.1: Vortrag
Mittwoch, 7. September 2022, 15:00–15:15, S053
Revised Chen’s derivative rule for efficient simulations of scanning tunneling microscopy: New results on surface oxides — •Krisztián Palotás1, Yunjae Lee2, Taehun Lee2, and Aloysius Soon2 — 1Wigner Research Center for Physics, Budapest, Hungary — 2Yonsei University, Seoul, Republic of Korea
Advanced simulation tools of scanning tunneling microscopy (STM) are vital for the proper understanding of various physical and chemical processes at material surfaces. For this reason Chen’s derivative rule for electron tunneling has been revised [1] to build a computationally efficient STM simulation tool, based on ab initio electronic structure. This STM simulation method enables (i) the weighting of tunneling matrix elements of arbitrary tip-orbital composition, (ii) arbitrary tip geometrical orientations to mimic asymmetric tip-sample relations, and (iii) the possibility of quantitative analysis of tip-orbital interference contributions to the tunneling current. Recently, this method has been applied to diverse complex surface oxides [2,3,4], where a better agreement with STM experiments has been achieved than obtained with the Tersoff-Hamann (spherical tip orbital) model.
[1] G. Mándi and K. Palotás, Phys. Rev. B 91, 165406 (2015). [2] T. Lee et al., Nanoscale 11, 6023 (2019). [3] T. T. Ly et al., J. Phys. Chem. C 123, 12716 (2019). [4] Y.-J. Lee et al., Appl. Surf. Sci. 562, 150148 (2021).