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Crystal structure stability and electronic properties of the layered nickelate La4Ni3O10

Crystal structure stability and electronic properties of the layered nickelate La4Ni3O10

Authors :
James M. Rondinelli
Danilo Puggioni
Source :
Physical Review B. 97
Publication Year :
2018
Publisher :
American Physical Society (APS), 2018.

Abstract

We investigate the crystal structure and the electronic properties of the trilayer nickelate ${\mathrm{La}}_{4}{\mathrm{Ni}}_{3}{\mathrm{O}}_{10}$ by means of quantum-mechanical calculations in the framework of the density-functional theory. We find that, at low temperature, ${\mathrm{La}}_{4}{\mathrm{Ni}}_{3}{\mathrm{O}}_{10}$ undergoes a hitherto unreported structural phase transition and transforms to a new monoclinic $P{2}_{1}/a$ phase. This phase exhibits electronic properties in agreement with recent angle-resolved photoemission spectroscopy data reported in H. Li et al., [Nat. Commun. 8, 704 (2017)] and should be considered in models focused on explaining the observed $\ensuremath{\sim}140$ K metal-to-metal phase transition.

Details

ISSN :
24699969 and 24699950
Volume :
97
Database :
OpenAIRE
Journal :
Physical Review B
Accession number :
edsair.doi...........a8598c4d5ca2942396f430f969025e3b
Full Text :
https://doi.org/10.1103/physrevb.97.115116