Berlin 2015 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 20: Poster IA (Ultrafast phenomena; Optical properties; Transport; Theory)
HL 20.3: Poster
Montag, 16. März 2015, 15:00–20:00, Poster B
Ab-initio MD-simulations of the response of titanium dioxde after fs-laser exciation — •Sergej Krylow1, Fairoja Cheenicode Kabeer1,2, Eeuwe S. Zijlstra1, and Martin E. Garcia1 — 1Theoretical Physics II, University of Kassel — 2Theory Department, Fritz Haber Institute Berlin
The response of titanium dioxide was determined by using our in-house Code for Highly-excIted Valence Electron Systems(CHIVES), which is based on electronic temperature dependent density functional theory using pseudopotentials and localized atom-centered basis functions. We are especially interested in the decay of the A1g phonon mode as well as the phonon-phonon interaction causing this decay. We show that the dynamics of the decay is dependent on the applied fs-laser fluence and we comapre the result with recent experiments [1]
[1] E. M. Bothschafter , A. Paarmann , E. S. Zijlstra, N. Karpowicz, M. E. Garcia, and R. Ernstdorfer: Ultrafast evolution of the excited-state potential energy surface of TiO2 single crystals induced by carrier cooling