<i>Ab Initio</i> Study of the Mechanism of Proton Migration in Perovskite LaScO₃

The mechanism of proton motion in a LaScO₃ perovskite crystal was studied by ab initio molecular dynamics. The calculations were performed at different temperatures, locations, and initial velocity of the proton. Different magnitudes and directions of the external electric fie...

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Bibliographic Details

Published in:	Applied Sciences
Main Authors:	Alexander Y. Galashev, Dmitriy S. Pavlov, Yuri P. Zaikov, Oksana R. Rakhmanova
Format:	Article
Language:	English
Published:	MDPI AG 2022-05-01
Subjects:	electric field molecular dynamics perovskite polaron proton
Online Access:	https://www.mdpi.com/2076-3417/12/11/5302