Similarities and Differences between LaNiO 2 and CaCuO 2 and Implications for Superconductivity

Botana, A. S.; Norman, M. R.

doi:10.1103/PhysRevX.10.011024

Title: Similarities and Differences between ${LaNiO}_{2}$ and ${CaCuO}_{2}$ and Implications for Superconductivity

Abstract

The recent observation of superconductivity in hole-doped NdNiO₂ has generated considerable attention. The similarities and differences between this infinite-layer nickelates and cuprates are still an open question. To address this issue we derive, via-principles calculations, essential facts related to the electronic structure and magnetism of R NiO₂ (R = La , Nd) in comparison to their cuprate analog CaCuO₂. From this detailed comparison, we find that R NiO₂ are promising as cuprate analogs. Besides the much larger d-p energy splitting, and the presence of R 5d states near the Fermi energy in the parent compound, all other electronic-structure parameters seem to be favorable in the context of superconductivity as inferred from the cuprates. In particular, the large value of the longer-range hopping t' and the eg energy splitting are similar to those obtained in cuprates. Doping further acts to increase the cupratelike character of these nickelates by suppressing the self-doping effect of the R 5d bands.

Authors:: Botana, A. S.; Norman, M. R.

Publication Date:: 2020-02-04

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; Arizona State Univ., Tempe, AZ (United States)

OSTI Identifier:: 1599522

Alternate Identifier(s):: OSTI ID: 1598266

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Published Article

Journal Name:: Physical Review. X

Additional Journal Information:: Journal Name: Physical Review. X Journal Volume: 10 Journal Issue: 1; Journal ID: ISSN 2160-3308

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Botana, A. S., and Norman, M. R.. Similarities and Differences between LaNiO 2 and CaCuO 2 and Implications for Superconductivity.  United States: N. p., 2020. 
Web.  doi:10.1103/PhysRevX.10.011024.

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                    Botana, A. S., & Norman, M. R.. Similarities and Differences between LaNiO 2 and CaCuO 2 and Implications for Superconductivity.  United States.  https://doi.org/10.1103/PhysRevX.10.011024

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                    Botana, A. S., and Norman, M. R.. Tue .  
"Similarities and Differences between LaNiO 2 and CaCuO 2 and Implications for Superconductivity".  United States.  https://doi.org/10.1103/PhysRevX.10.011024.

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@article{osti_1599522,

  title        = {Similarities and Differences between LaNiO 2 and CaCuO 2 and Implications for Superconductivity},

  author       = {Botana, A. S. and Norman, M. R.},

  abstractNote = {The recent observation of superconductivity in hole-doped NdNiO2 has generated considerable attention. The similarities and differences between this infinite-layer nickelates and cuprates are still an open question. To address this issue we derive, via-principles calculations, essential facts related to the electronic structure and magnetism of R NiO2 (R = La , Nd) in comparison to their cuprate analog CaCuO2. From this detailed comparison, we find that R NiO2 are promising as cuprate analogs. Besides the much larger d-p energy splitting, and the presence of R 5d states near the Fermi energy in the parent compound, all other electronic-structure parameters seem to be favorable in the context of superconductivity as inferred from the cuprates. In particular, the large value of the longer-range hopping t' and the eg energy splitting are similar to those obtained in cuprates. Doping further acts to increase the cupratelike character of these nickelates by suppressing the self-doping effect of the R 5d bands.},

  doi          = {10.1103/PhysRevX.10.011024},

  journal      = {Physical Review. X},

  number       = 1,

  volume       = 10,

  place        = {United States},

  year         = {2020},

  month        = {2}

}

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Works referencing / citing this record:

Induced magnetic two-dimensionality by hole doping in the superconducting infinite-layer nickelate ${Nd}_{1 - x} {Sr}_{x} {NiO}_{2}$
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Ryee, Siheon; Yoon, Hongkee; Kim, Taek Jung
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Title: Similarities and Differences between LaNiO 2 and CaCuO 2 and Implications for Superconductivity

Abstract

Citation Formats

Electronic structure of possible nickelate analogs to the cuprates journal, March 1999

Generalized Gradient Approximation Made Simple journal, October 1996

Layered palladates and their relation to nickelates and cuprates journal, October 2018

Origin of the material dependence of T c in the single-layered cuprates journal, February 2012

Maximally localized Wannier functions: Theory and applications journal, October 2012

Reduced forms of LaNiO 3 perovskite. Part 1.—Evidence for new phases: La 2 Ni 2 O 5 and LaNiO 2 journal, January 1983

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions journal, August 2014

Simplified LCAO Method for the Periodic Potential Problem journal, June 1954

Improved conductivity of infinite-layer LaNiO2 thin films by metal organic decomposition journal, December 2013

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

Sodium Hydride as a Powerful Reducing Agent for Topotactic Oxide Deintercalation: Synthesis and Characterization of the Nickel(I) Oxide LaNiO 2 journal, September 1999

Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions journal, November 2010

Superconductivity in an infinite-layer nickelate journal, August 2019

Infinite-layer La Ni O 2 : Ni 1 + is not Cu 2 + journal, October 2004

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

Band-Structure Trend in Hole-Doped Cuprates and Correlation with T c max journal, July 2001

Quasiparticle self-consistent GW study of cuprates: electronic structure, model parameters and the two-band theory for Tc journal, July 2015

Electron doped layered nickelates: Spanning the phase diagram of the cuprates journal, July 2017

Electron-doped superconductivity at 40 K in the infinite-layer compound Sr1–yNdyCu02 journal, June 1991

Synthesis of the infinite layer Ni(I) phase NdNiO2+x by low temperature reduction of NdNiO3 with sodium hydride journal, June 2003

Direct observation of infinite NiO 2 planes in LaNiO 2 films journal, May 2016

Superconductivity at 110 K in the infinite-layer compound (Sr1-xCax)1-yCuO2 journal, April 1992

Dimensionality-induced insulator-metal crossover in layered nickelates La n +1 Ni n O 2 n +2 ( n = 2, 3, and ∞) journal, April 2014

Scaling of the transition temperature of hole-doped cuprate superconductors with the charge-transfer energy journal, November 2012

Materials design for new superconductors journal, May 2016

Hall number in YbRh 2 Si 2 journal, June 2005

Induced magnetic two-dimensionality by hole doping in the superconducting infinite-layer nickelate Nd 1 − x Sr x NiO 2 journal, February 2020

Effective Hamiltonian for nickelate oxides Nd 1 − x Sr x NiO 2 journal, February 2020

Magnetic penetration depth and T c in superconducting nickelates journal, February 2020

Title: Similarities and Differences between ${LaNiO}_{2}$ and ${CaCuO}_{2}$ and Implications for Superconductivity

Electronic structure of possible nickelate analogs to the cuprates
journal, March 1999

Generalized Gradient Approximation Made Simple
journal, October 1996

Layered palladates and their relation to nickelates and cuprates
journal, October 2018

Origin of the material dependence of $T_{c}$ in the single-layered cuprates
journal, February 2012

Maximally localized Wannier functions: Theory and applications
journal, October 2012

Reduced forms of LaNiO ₃ perovskite. Part 1.—Evidence for new phases: La ₂ Ni ₂ O ₅ and LaNiO ₂
journal, January 1983

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
journal, August 2014

Simplified LCAO Method for the Periodic Potential Problem
journal, June 1954

Improved conductivity of infinite-layer LaNiO2 thin films by metal organic decomposition
journal, December 2013

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

Sodium Hydride as a Powerful Reducing Agent for Topotactic Oxide Deintercalation: Synthesis and Characterization of the Nickel(I) Oxide LaNiO ₂
journal, September 1999

Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions
journal, November 2010

Superconductivity in an infinite-layer nickelate
journal, August 2019

Infinite-layer $La Ni O_{2}$ : ${Ni}^{1 +}$ is not ${Cu}^{2 +}$
journal, October 2004

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

Band-Structure Trend in Hole-Doped Cuprates and Correlation with $T_{c \max}$
journal, July 2001

Quasiparticle self-consistent GW study of cuprates: electronic structure, model parameters and the two-band theory for Tc
journal, July 2015

Electron doped layered nickelates: Spanning the phase diagram of the cuprates
journal, July 2017

Electron-doped superconductivity at 40 K in the infinite-layer compound Sr1–yNdyCu02
journal, June 1991

Synthesis of the infinite layer Ni(I) phase NdNiO2+x by low temperature reduction of NdNiO3 with sodium hydride
journal, June 2003

Direct observation of infinite NiO ₂ planes in LaNiO ₂ films
journal, May 2016

Superconductivity at 110 K in the infinite-layer compound (Sr1-xCax)1-yCuO2
journal, April 1992

Dimensionality-induced insulator-metal crossover in layered nickelates La _{n +1} Ni _n O _{2 n +2} ( n = 2, 3, and ∞)
journal, April 2014

Scaling of the transition temperature of hole-doped cuprate superconductors with the charge-transfer energy
journal, November 2012

Materials design for new superconductors
journal, May 2016

Hall number in ${YbRh}_{2} {Si}_{2}$
journal, June 2005

Induced magnetic two-dimensionality by hole doping in the superconducting infinite-layer nickelate ${Nd}_{1 - x} {Sr}_{x} {NiO}_{2}$
journal, February 2020

Effective Hamiltonian for nickelate oxides ${Nd}_{1 - x} {Sr}_{x} {NiO}_{2}$
journal, February 2020

Magnetic penetration depth and $T_{c}$ in superconducting nickelates
journal, February 2020