<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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發表在:	Applied Sciences
Main Authors:	Alexander Y. Galashev, Dmitriy S. Pavlov, Yuri P. Zaikov, Oksana R. Rakhmanova
格式:	Article
語言:	英语
出版:	MDPI AG 2022-05-01
主題:	electric field molecular dynamics perovskite polaron proton
在線閱讀:	https://www.mdpi.com/2076-3417/12/11/5302