Polaron Formation Dynamics in Lithium Niobate from Massively Parallel ab-initio Simulations

M. Krenz, A. Bocchini, T. Biktagirov, A. Kozub, S. Badalov, S. Neufeld, I. A. Ruiz Alvarado, U. Gerstmann and W. G. Schmidt ()
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M. Krenz: Universität Paderborn, Lehrstuhl für Theoretische Materialphysik
A. Bocchini: Universität Paderborn, Lehrstuhl für Theoretische Materialphysik
T. Biktagirov: Universität Paderborn, Lehrstuhl für Theoretische Materialphysik
A. Kozub: Universität Paderborn, Lehrstuhl für Theoretische Materialphysik
S. Badalov: Universität Paderborn, Lehrstuhl für Theoretische Materialphysik
S. Neufeld: Universität Paderborn, Lehrstuhl für Theoretische Materialphysik
I. A. Ruiz Alvarado: Universität Paderborn, Lehrstuhl für Theoretische Materialphysik
U. Gerstmann: Universität Paderborn, Lehrstuhl für Theoretische Materialphysik
W. G. Schmidt: Universität Paderborn, Lehrstuhl für Theoretische Materialphysik

A chapter in High Performance Computing in Science and Engineering '22, 2024, pp 115-127 from Springer

Abstract: Abstract Polarons influence decisively the performance of lithium niobate for optical applications. In this project, the formation of (defect) bound polarons in lithium niobate is studied by ab-initio molecular dynamics. The calculations show a broad scatter of polaron formation times. Rising temperature increases the share of trajectories with long formation times, which leads to an overall increase of the average formation time with temperature. However, even at elevated temperatures, the average formation time does not exceed the value of 100 femtoseconds, i.e., a value close to the time measured for free, i.e., self-trapped polarons. Analyzing individual trajectories, it is found that the time required for the structural relaxation of the polarons depends sensitively on the excitation of the lithium niobate high-frequency phonon modes and their phase relation.

Date: 2024
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DOI: 10.1007/978-3-031-46870-4_9

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