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 ${La}_{3} {Ni}_{2} O_{6}$

Abstract

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.

Authors:

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

Publication Date:: Tue Aug 09 00:00:00 EDT 2016

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

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

OSTI Identifier:: 1352640

Alternate Identifier(s):: OSTI ID: 1287759

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

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 94; Journal Issue: 8; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Botana, Antia S., Pardo, Victor, Pickett, Warren E., and Norman, Michael R. Charge ordering in Ni1+/Ni2+ nickelates: La4Ni3O8 and La3Ni2O6.  United States: N. p., 2016. 
Web.  doi:10.1103/PhysRevB.94.081105.

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                    Botana, Antia S., Pardo, Victor, Pickett, Warren E., & Norman, Michael R. Charge ordering in Ni1+/Ni2+ nickelates: La4Ni3O8 and La3Ni2O6.  United States.  https://doi.org/10.1103/PhysRevB.94.081105

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                    Botana, Antia S., Pardo, Victor, Pickett, Warren E., and Norman, Michael R. Tue .  
"Charge ordering in Ni1+/Ni2+ nickelates: La4Ni3O8 and La3Ni2O6".  United States.  https://doi.org/10.1103/PhysRevB.94.081105.  https://www.osti.gov/servlets/purl/1352640.

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@article{osti_1352640,

  title        = {Charge ordering in Ni1+/Ni2+ nickelates: La4Ni3O8 and La3Ni2O6},

  author       = {Botana, Antia S. and Pardo, Victor and Pickett, Warren E. and Norman, Michael R.},

  abstractNote = {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.},

  doi          = {10.1103/PhysRevB.94.081105},

  journal      = {Physical Review B},

  number       = 8,

  volume       = 94,

  place        = {United States},

  year         = {Tue Aug 09 00:00:00 EDT 2016},

  month        = {Tue Aug 09 00:00:00 EDT 2016}

}

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Works referencing / citing this record:

Large orbital polarization in a metallic square-planar nickelate
journal, June 2017

Zhang, Junjie; Botana, A. S.; Freeland, J. W.
Nature Physics, Vol. 13, Issue 9
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Fermiology and electron dynamics of trilayer nickelate La4Ni3O10
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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
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Tsumuraya, Takao; Seo, Hitoshi; Miyazaki, Tsuyoshi
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Strain-engineered Peierls instability in layered perovskite ${La}_{3} {Ni}_{2} O_{7}$ from first principles
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Mochizuki, Yasuhide; Akamatsu, Hirofumi; Kumagai, Yu
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Layered palladates and their relation to nickelates and cuprates
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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

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Turning a Nickelate Fermi Surface into a Cupratelike One through Heterostructuring journal, June 2009

Crystal Structures of Ln 4 Ni 3 O 8 (Ln = La, Nd) Triple Layer T‘-type Nickelates journal, December 2007

Critical spin dynamics in the antiferromagnet La 4 Ni 3 O 8 from La 139 nuclear magnetic resonance journal, January 2011

Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale journal, October 2003

Incommensurate magnetic correlations in La 1.8 Sr 0.2 NiO 4 journal, February 1992

Transport and Thermodynamic Studies of Stripe and Checkerboard Ordering in Layered Nickel Oxides R 2− x Sr x NiO 4 (R = La and Nd) journal, February 2015

Electronic properties of La3Ni2O7 and Ln4Ni3O10, Ln=La, Pr and Nd journal, March 1997

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators journal, August 1995

Ruddlesden-Popper Lnn+1NinO3n+1 nickelates: structure and properties journal, April 1997

Electronic Properties, Band Structure, and Fermi Surface Instabilities of Ni 1 + / Ni 2 + Nickelate La 3 Ni 2 O 6 , Isoelectronic with Superconducting Cuprates journal, January 2009

An alternative way of linearizing the augmented plane-wave method journal, March 2000

Bulk Magnetic Order in a Two-Dimensional Ni 1 + / Ni 2 + ( d 9 / d 8 ) Nickelate, Isoelectronic with Superconducting Cuprates journal, May 2010

Stacked charge stripes in the quasi-2D trilayer nickelate La 4 Ni 3 O 8 journal, July 2016

Pressure-induced metal-insulator and spin-state transition in low-valence layered nickelates journal, January 2012

Quantum Confinement Induced Molecular Correlated Insulating State in La 4 Ni 3 O 8 journal, December 2010

Charge-ordered states in (La,Sr ) 2 NiO 4 for hole concentrations n h =1/3 and 1/2 journal, March 1994

Charge–spin–orbital states in the tri-layered nickelate La 4 Ni 3 O 8 : an ab initio study journal, February 2013

Computation of stripes in cuprates within the LDA + U method journal, November 2004

Synthesis, Structure, and Properties of the Layered Perovskite La3Ni2O7-δ journal, February 1994

La 3 Ni 2 O 6 : A New Double T‘-type Nickelate with Infinite Ni 1+/2+ O 2 Layers journal, July 2006

Analysis of charge states in the mixed-valent ionic insulator AgO journal, January 2015

NMR evidence for spin fluctuations in the bilayer nickelate La 3 Ni 2 O 6 journal, August 2013

Metal-insulator transition in layered nickelates La 3 Ni 2 O 7 − δ ( δ = 0.0, 0.5, 1) journal, June 2011

Evidence for stripe correlations of spins and holes in copper oxide superconductors journal, June 1995

Large orbital polarization in a metallic square-planar nickelate journal, June 2017

Fermiology and electron dynamics of trilayer nickelate La4Ni3O10 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 journal, January 2020

Strain-engineered Peierls instability in layered perovskite La 3 Ni 2 O 7 from first principles journal, December 2018

Layered palladates and their relation to nickelates and cuprates text, January 2018

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

Generalized Gradient Approximation Made Simple
journal, October 1996

Turning a Nickelate Fermi Surface into a Cupratelike One through Heterostructuring
journal, June 2009

Crystal Structures of Ln ₄ Ni ₃ O ₈ (Ln = La, Nd) Triple Layer T‘-type Nickelates
journal, December 2007

Critical spin dynamics in the antiferromagnet ${La}_{4} {Ni}_{3} O_{8}$ from ${}^{139}{La}$ nuclear magnetic resonance
journal, January 2011

Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale
journal, October 2003

Incommensurate magnetic correlations in ${La}_{1.8}$ ${Sr}_{0.2}$ ${NiO}_{4}$
journal, February 1992

Transport and Thermodynamic Studies of Stripe and Checkerboard Ordering in Layered Nickel Oxides R ₂₋ _x Sr _x NiO ₄ (R = La and Nd)
journal, February 2015

Electronic properties of La3Ni2O7 and Ln4Ni3O10, Ln=La, Pr and Nd
journal, March 1997

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995

Ruddlesden-Popper Lnn+1NinO3n+1 nickelates: structure and properties
journal, April 1997

Electronic Properties, Band Structure, and Fermi Surface Instabilities of ${Ni}^{1 +} / {Ni}^{2 +}$ Nickelate ${La}_{3} {Ni}_{2} O_{6}$ , Isoelectronic with Superconducting Cuprates
journal, January 2009

An alternative way of linearizing the augmented plane-wave method
journal, March 2000

Bulk Magnetic Order in a Two-Dimensional ${Ni}^{1 +} / {Ni}^{2 +}$ ( $d^{9} / d^{8}$ ) Nickelate, Isoelectronic with Superconducting Cuprates
journal, May 2010

Stacked charge stripes in the quasi-2D trilayer nickelate La ₄ Ni ₃ O ₈
journal, July 2016

Pressure-induced metal-insulator and spin-state transition in low-valence layered nickelates
journal, January 2012

Quantum Confinement Induced Molecular Correlated Insulating State in ${La}_{4} {Ni}_{3} O_{8}$
journal, December 2010

Charge-ordered states in (La,Sr $)_{2}$ ${NiO}_{4}$ for hole concentrations $n_{h}$ =1/3 and 1/2
journal, March 1994

Charge–spin–orbital states in the tri-layered nickelate La ₄ Ni ₃ O ₈ : an ab initio study
journal, February 2013

Computation of stripes in cuprates within the $LDA + U$ method
journal, November 2004

Synthesis, Structure, and Properties of the Layered Perovskite La3Ni2O7-δ
journal, February 1994

La ₃ Ni ₂ O ₆ : A New Double T‘-type Nickelate with Infinite Ni ^1+/2+ O ₂ Layers
journal, July 2006

Analysis of charge states in the mixed-valent ionic insulator AgO
journal, January 2015

NMR evidence for spin fluctuations in the bilayer nickelate La $_{3}$ Ni $_{2}$ O $_{6}$
journal, August 2013

Metal-insulator transition in layered nickelates La $_{3}$ Ni $_{2}$ O $_{7 - δ}$ ( $δ$ $=$ 0.0, 0.5, 1)
journal, June 2011

Evidence for stripe correlations of spins and holes in copper oxide superconductors
journal, June 1995

Large orbital polarization in a metallic square-planar nickelate
journal, June 2017

Fermiology and electron dynamics of trilayer nickelate La4Ni3O10
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
journal, January 2020

Strain-engineered Peierls instability in layered perovskite ${La}_{3} {Ni}_{2} O_{7}$ from first principles
journal, December 2018

Layered palladates and their relation to nickelates and cuprates
text, January 2018