期刊
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
卷 128, 期 6, 页码 -出版社
SPRINGER HEIDELBERG
DOI: 10.1007/s00339-022-05577-y
关键词
Polarons; Lithium niobate; LN; Molecular dynamics; MD; DFT
资金
- Deutsche Forschungsgemeinschaft (DFG) [SCHM 1361/25, SCHM 1361/26, TRR 142/3-2022, 231447078]
Polarons in lithium niobate play a crucial role in optical applications. Ab initio molecular dynamics simulations reveal that even at elevated temperatures, the average formation time of polarons does not exceed 100 femtoseconds.
Polarons influence decisively the performance of lithium niobate for optical applications. In this work, 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.
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