Dynamical structural instability and its implications for the physical properties of infinite-layer nickelates

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...

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Bibliographic Details
Main Authors: Chen, H. (Author), Chen, Y. (Author), Wu, J. (Author), Xia, C. (Author)
Format: Article
Language:English
Published: American Physical Society 2022
Subjects:
Antiferromagnetism
Binary alloys
Calculations
Copper compounds
Energy differences
First principle calculations
Infinite-layer
Local minimums
Nickel
Nickel compounds
Nickelates
Out of phase
Phase rotation
Phonon frequencies
Phonon mode
Phonons
Rare earth elements
Rare earths
Structural instability
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