--- res: bibo_abstract: - AbstractPolarons 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.@eng bibo_authorlist: - foaf_Person: foaf_givenName: Marvin foaf_name: Krenz, Marvin foaf_surname: Krenz foaf_workInfoHomepage: http://www.librecat.org/personId=52309 - foaf_Person: foaf_givenName: Uwe foaf_name: Gerstmann, Uwe foaf_surname: Gerstmann foaf_workInfoHomepage: http://www.librecat.org/personId=171 orcid: 0000-0002-4476-223X - foaf_Person: foaf_givenName: Wolf Gero foaf_name: Schmidt, Wolf Gero foaf_surname: Schmidt foaf_workInfoHomepage: http://www.librecat.org/personId=468 orcid: 0000-0002-2717-5076 bibo_doi: 10.1007/s00339-022-05577-y bibo_volume: 128 dct_date: 2022^xs_gYear dct_isPartOf: - http://id.crossref.org/issn/0947-8396 - http://id.crossref.org/issn/1432-0630 dct_language: eng dct_publisher: Springer Science and Business Media LLC@ dct_subject: - General Materials Science - General Chemistry dct_title: Bound polaron formation in lithium niobate from ab initio molecular dynamics@ ...