Regensburg 2022 – scientific programme
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O: Fachverband Oberflächenphysik
O 2: Ultrafast Electron Dynamics at Surfaces and Interfaces 1
O 2.8: Talk
Monday, September 5, 2022, 12:15–12:30, H3
Anisotropic response to optical excitations in naturally layered delafossite PdCoO2 from time-dependent DFT — •Mike J. Bruckhoff, Markus E. Gruner, and Rossitza Pentcheva — Faculty of Physics and Center of Nanointegration, CENIDE, University of Duisburg-Essen, 47048 Duisburg, Germany
In the framework of time-dependent density functional theory (TDDFT), we investigate the layer-resolved dynamics of the electronic structure of the metallic delafossite PdCoO2 after optical excitations. PdCoO2 can be conceived as a natural multilayer system consisting of highly conductive Pd layers separated by insulating CoO6 octahedra. We calculate the responses to optical pulses with two polarization directions, multiple frequencies, different pulse durations and laser fluences within the real-time approach (RT-TDDFT) and compare the results to optical absorption spectra obtained within the linear-response regime (LR-TDDFT). We observe a strong anisotropy of the electronic response to different polarization directions and particular frequencies of the incident electric field, which corresponds to the strong anisotropy visible in the absorption spectra. In particular, we see a significant charge redistribution and time-dependent changes of occupation numbers, which depend on the orbital character of the involved d-orbitals. Analogies to previous studies for a Fe1/(MgO)3(001) heterostructure [1] are discussed. Funding by DFG within SFB1242 is gratefully acknowledged.
[1]: M. E. Gruner and R. Pentcheva, Phys. Rev. B 99, 195104 (2019)