Dynamical structural instability and its implications for the physical properties of infinite-layer nickelates
We use first-principles calculations to find that in infinite-layer nickelates RNiO2, the widely studied tetragonal P4/mmm structure is only dynamically stable for early lanthanide elements R=La-Sm. For late lanthanide elements R=Eu-Lu, an imaginary phonon frequency appears at A=(π,π,π) point. For t...
Main Authors: | Chen, H. (Author), Chen, Y. (Author), Wu, J. (Author), Xia, C. (Author) |
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Format: | Article |
Language: | English |
Published: |
American Physical Society
2022
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Subjects: | |
Online Access: | View Fulltext in Publisher |
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