SKM 2023 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 31: Focus Session: Ion Beam Interaction with Surfaces and 2D Materials III

O 31.5: Vortrag

Dienstag, 28. März 2023, 11:45–12:00, GER 38

Green functions simulation of the energy and charge transfer between highly charged ions and 2D materials — •Michael Bonitz¹, Karsten Balzer², Hannes Ohldag¹, Jan-Philip Joost¹, Anna Niggas³, and Richard Arthur Wilhelm³ — ¹CAU Kiel, Institute for Theoretical Physics and Astrophysics — ²CAU Kiel, Computing Center — ³TU Wien, Institute of Applied Physics, Vienna, Austria

We have developed Nonequilibrium Greenfunctions (NEGF) - Ehrenfest dynamics simulations for the energy loss of ions that impact correlated 2D materials. An interesting prediction was an ion-induced increase of the doublon number [1]. Recently, these simulations were extended to highly charged ions and to the associated charge transfer and electron emission. We find reasonable agreement with the experimental predictions [2]. Here we discuss how these simulations can be extended to longer times and improved selfenergies via our G1-G2 scheme [3], combined with an embedding selfenergy approach [4].

[1] K. Balzer et al., Phys. Rev. Lett. 121, 267602 (2018); [2] A. Niggas et al., Phys. Rev. Lett. 129, 086802 (2022); [3] N. Schluenzen et al., Phys. Rev. Lett. 124, 076601 (2020); [4] N. Schluenzen et al., submitted for publication, arXiv:2211.09615