---
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@
...