<i>Ab Initio</i> Study of the Mechanism of Proton Migration in Perovskite LaScO<sub>3</sub>
The mechanism of proton motion in a LaScO<sub>3</sub> 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...
Main Authors: | , , , |
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Format: | Article |
Language: | English |
Published: |
MDPI AG
2022-05-01
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Series: | Applied Sciences |
Subjects: | |
Online Access: | https://www.mdpi.com/2076-3417/12/11/5302 |