Structural instabilities of infinite-layer nickelates from first-principles simulations

HIGHLIGHTS

• who: u00c0lvaro Adriu00e1n Carrasco u00c0lvarez from the Laboratoire National de la Recherche Scientifique, Caen, France have published the paper: Structural instabilities of infinite-layer nickelates from first-principles simulations, in the Journal: (JOURNAL) of 22/04/2022
• future: Investigation of intermediate H doping contents that may appear experimentally require larger supercell and is left for future studies.

SUMMARY

The authors performed first-principles simulations using density functional theory (DFT) aiming at identifying the ground_state structure of various nickelate members. In these members, a trilinear term between the a- a- c0 (∅- xy . . .

 



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