Charge ordering in Ni1+/Ni2+ nickelates: La4Ni3O8 and La3Ni2O6

Botana, Antia S.; Pardo, Victor; Pickett, Warren E.; Norman, Michael R.

doi:10.1103/PhysRevB.94.081105

Title: Charge ordering in ${Ni}^{1 +} / {Ni}^{2 +}$ nickelates: ${La}_{4} {Ni}_{3} O_{8}$ and ${La}_{3} {Ni}_{2} O_{6}$

Journal Article · Tue Aug 09 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.94.081105· OSTI ID:1352640

Botana, Antia S. ^[1]; Pardo, Victor ^[2]; Pickett, Warren E. ^[3]; Norman, Michael R. ^[1]

Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
Univ. of Santiago (Spain). Dept. of Applied Physics and Inst. of Technological Research
Univ. of California, Davis, CA (United States). Dept. of Physics

Ab initio calculations allow us to establish a close connection between the Ruddlesden-Popper layered nickelates and cuprates not only in terms of filling of d levels (close to d⁹) but also because they show Ni¹⁺(S = 1/2)/Ni²⁺(S = 0) stripe ordering. We obtained the insulating charge-ordered ground state from a combination of structural distortions and magnetic order. The Ni²⁺ ions are in a low-spin configuration (S = 0) yielding an antiferromagnetic arrangement of Ni¹⁺ S = 1/2 ions like the long-sought spin-1/2 antiferromagnetic insulator analog of the cuprate parent materials. Furthermore, the analogy extends further with the main contribution to the bands near the Fermi energy coming from hybridized Ni d_{$$_x$$}_2-_{$$_y$$}₂ and O $$p$$ states.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357; FG02-04ER46111

OSTI ID:: 1352640

Alternate ID(s):: OSTI ID: 1287759

Journal Information:: Physical Review B, Vol. 94, Issue 8; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 28 works

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Large orbital polarization in a metallic square-planar nickelate Zhang, Junjie; Botana, A. S.; Freeland, J. W. Nature Physics, Vol. 13, Issue 9 https://doi.org/10.1038/nphys4149	journal	June 2017
Fermiology and electron dynamics of trilayer nickelate La4Ni3O10 Li, Haoxiang; Zhou, Xiaoqing; Nummy, Thomas Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-00777-0	journal	September 2017
First-principles study of the charge ordered phase in $κ - D_{3} {(Cat-EDT-TTF/ST)}_{2}$ : Stability of $π$ -electron deuterium coupled ordering in hydrogen-bonded molecular conductors Tsumuraya, Takao; Seo, Hitoshi; Miyazaki, Tsuyoshi Physical Review B, Vol. 101, Issue 4 https://doi.org/10.1103/physrevb.101.045114	journal	January 2020
Strain-engineered Peierls instability in layered perovskite ${La}_{3} {Ni}_{2} O_{7}$ from first principles Mochizuki, Yasuhide; Akamatsu, Hirofumi; Kumagai, Yu Physical Review Materials, Vol. 2, Issue 12 https://doi.org/10.1103/physrevmaterials.2.125001	journal	December 2018
Layered palladates and their relation to nickelates and cuprates Botana, A. S.; Norman, M. R. arXiv https://doi.org/10.48550/arxiv.1807.05046	text	January 2018

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Title: Charge ordering in ${Ni}^{1 +} / {Ni}^{2 +}$ nickelates: ${La}_{4} {Ni}_{3} O_{8}$ and ${La}_{3} {Ni}_{2} O_{6}$