Electronic structure of the parent compound of superconducting infinite-layer nickelates

Hepting, M.; Li, D.; Jia, C. J.; Lu, H.; Paris, E.; Tseng, Y.; Feng, X.; Osada, M.; Been, E.; Hikita, Y.; Chuang, Y.-D.; Hussain, Z.; Zhou, K. J.; Nag, A.; Garcia-Fernandez, M.; Rossi, M.; Huang, H. Y.; Huang, D. J.; Shen, Z. X.; Schmitt, T.; Hwang, H. Y.; Moritz, B.; Zaanen, J.; Devereaux, T. P.; Lee, W. S.

doi:10.1038/s41563-019-0585-z

Title: Electronic structure of the parent compound of superconducting infinite-layer nickelates

Abstract

The search continues for nickel oxide-based materials with electronic properties similar to cuprate high-temperature superconductors1-10. The recent discovery of superconductivity in the doped infinite-layer nickelate NdNiO2 (refs. 11,12) has strengthened these efforts. Here, we use X-ray spectroscopy and density functional theory to show that the electronic structure of LaNiO2 and NdNiO2, while similar to the cuprates, includes significant distinctions. Unlike cuprates, the rare-earth spacer layer in the infinite-layer nickelate supports a weakly interacting three-dimensional 5d metallic state, which hybridizes with a quasi-two-dimensional, strongly correlated state with [Formula: see text] symmetry in the NiO2 layers. Thus, the infinite-layer nickelate can be regarded as a sibling of the rare-earth intermetallics13-15, which are well known for heavy fermion behaviour, where the NiO2 correlated layers play an analogous role to the 4f states in rare-earth heavy fermion compounds. This Kondo- or Anderson-lattice-like 'oxide-intermetallic' replaces the Mott insulator as the reference state from which superconductivity emerges upon doping.

Authors:

^[1];

^[2];

^[2]; Lu, H. ^[2]; Paris, E. ^[3]; Tseng, Y. ^[3]; Feng, X. ^[2]; Osada, M. ^[2]; Been, E. ^[2]; Hikita, Y. ^[2]; Chuang, Y.-D. ^[4]; Hussain, Z. ^[4];

^[5]; Nag, A. ^[5]; Garcia-Fernandez, M. ^[5];

^[2]; Huang, H. Y. ^[6]; Huang, D. J. ^[6];

^[7]; Schmitt, T. ^[3] more »

Max Planck Inst. for Solid State Research, Stuttgart (Germany); SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Institute for Materials and Energy Science (SIMES)
SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Institute for Materials and Energy Science (SIMES)
Paul Scherrer Inst. (PSI), Villigen (Switzerland). Swiss Light Source
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)
Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Diamond Light Source, Ltd.
National Synchrotron Radiation Research Center, Hsinchu (Taiwan)
SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Institute for Materials and Energy Science (SIMES); Stanford Univ., CA (United States). Geballe Lab. for Advanced Materials
Leiden Univ. (Netherlands)

Publication Date:: 2020-01-20

Research Org.:: SLAC National Accelerator Lab., Menlo Park, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; Gordon and Betty Moore Foundation; Swiss National Science Foundation (SNF); USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1605376

Alternate Identifier(s):: OSTI ID: 1631643

Grant/Contract Number:: AC02-76SF00515; GBMF4415; 51NF40_141828; CRSII2_160765/1; AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Nature Materials

Additional Journal Information:: Journal Volume: 19; Journal Issue: 4; Related Information: A Publisher Correction to this article was published on 13 July 2020. DOI 10.1038/s41563-020-0761-1; Journal ID: ISSN 1476-1122

Publisher:: Springer Nature - Nature Publishing Group

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Materials science; Physics

Citation Formats


                    Hepting, M., Li, D., Jia, C. J., Lu, H., Paris, E., Tseng, Y., Feng, X., Osada, M., Been, E., Hikita, Y., Chuang, Y.-D., Hussain, Z., Zhou, K. J., Nag, A., Garcia-Fernandez, M., Rossi, M., Huang, H. Y., Huang, D. J., Shen, Z. X., Schmitt, T., Hwang, H. Y., Moritz, B., Zaanen, J., Devereaux, T. P., and Lee, W. S. Electronic structure of the parent compound of superconducting infinite-layer nickelates.  United States: N. p., 2020. 
        Web.  doi:10.1038/s41563-019-0585-z.

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                    Hepting, M., Li, D., Jia, C. J., Lu, H., Paris, E., Tseng, Y., Feng, X., Osada, M., Been, E., Hikita, Y., Chuang, Y.-D., Hussain, Z., Zhou, K. J., Nag, A., Garcia-Fernandez, M., Rossi, M., Huang, H. Y., Huang, D. J., Shen, Z. X., Schmitt, T., Hwang, H. Y., Moritz, B., Zaanen, J., Devereaux, T. P., & Lee, W. S. Electronic structure of the parent compound of superconducting infinite-layer nickelates.  United States.  doi:https://doi.org/10.1038/s41563-019-0585-z

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                    Hepting, M., Li, D., Jia, C. J., Lu, H., Paris, E., Tseng, Y., Feng, X., Osada, M., Been, E., Hikita, Y., Chuang, Y.-D., Hussain, Z., Zhou, K. J., Nag, A., Garcia-Fernandez, M., Rossi, M., Huang, H. Y., Huang, D. J., Shen, Z. X., Schmitt, T., Hwang, H. Y., Moritz, B., Zaanen, J., Devereaux, T. P., and Lee, W. S. Mon .  
        "Electronic structure of the parent compound of superconducting infinite-layer nickelates".  United States.  doi:https://doi.org/10.1038/s41563-019-0585-z.  https://www.osti.gov/servlets/purl/1605376.

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@article{osti_1605376,

  title        = {Electronic structure of the parent compound of superconducting infinite-layer nickelates},

  author       = {Hepting, M. and Li, D. and Jia, C. J. and Lu, H. and Paris, E. and Tseng, Y. and Feng, X. and Osada, M. and Been, E. and Hikita, Y. and Chuang, Y.-D. and Hussain, Z. and Zhou, K. J. and Nag, A. and Garcia-Fernandez, M. and Rossi, M. and Huang, H. Y. and Huang, D. J. and Shen, Z. X. and Schmitt, T. and Hwang, H. Y. and Moritz, B. and Zaanen, J. and Devereaux, T. P. and Lee, W. S.},

  abstractNote = {The search continues for nickel oxide-based materials with electronic properties similar to cuprate high-temperature superconductors1-10. The recent discovery of superconductivity in the doped infinite-layer nickelate NdNiO2 (refs. 11,12) has strengthened these efforts. Here, we use X-ray spectroscopy and density functional theory to show that the electronic structure of LaNiO2 and NdNiO2, while similar to the cuprates, includes significant distinctions. Unlike cuprates, the rare-earth spacer layer in the infinite-layer nickelate supports a weakly interacting three-dimensional 5d metallic state, which hybridizes with a quasi-two-dimensional, strongly correlated state with [Formula: see text] symmetry in the NiO2 layers. Thus, the infinite-layer nickelate can be regarded as a sibling of the rare-earth intermetallics13-15, which are well known for heavy fermion behaviour, where the NiO2 correlated layers play an analogous role to the 4f states in rare-earth heavy fermion compounds. This Kondo- or Anderson-lattice-like 'oxide-intermetallic' replaces the Mott insulator as the reference state from which superconductivity emerges upon doping.},

  doi          = {10.1038/s41563-019-0585-z},

  journal      = {Nature Materials},

  number       = 4,

  volume       = 19,

  place        = {United States},

  year         = {2020},

  month        = {1}

}

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DOI: https://doi.org/10.1038/s41563-019-0585-z

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Title: Electronic structure of the parent compound of superconducting infinite-layer nickelates

Abstract

Citation Formats

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

Reversible changes of epitaxial thin films from perovskite LaNiO3 to infinite-layer structure LaNiO2 journal, February 2009

Dimensionality Control of Electronic Phase Transitions in Nickel-Oxide Superlattices journal, May 2011

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

Band gaps and electronic structure of transition-metal compounds journal, July 1985

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Systematics in band gaps and optical spectra of 3D transition metal compounds journal, September 1990

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Physics of Ultrathin Films and Heterostructures of Rare-Earth Nickelates journal, July 2016

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

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

Multiplet ligand-field theory using Wannier orbitals journal, April 2012

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Superconductivity in an infinite-layer nickelate journal, August 2019

Band theory and Mott insulators: Hubbard U instead of Stoner I journal, July 1991

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

Superconductivity seen in a non-magnetic nickel oxide journal, August 2019

Heavy-electron metals journal, March 1986

High-resolution soft X-ray beamline ADRESS at the Swiss Light Source for resonant inelastic X-ray scattering and angle-resolved photoelectron spectroscopies journal, July 2010

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

Character of Holes in Li x Ni 1 − x O and Their Magnetic Behavior journal, January 1989

Orbital reflectometry of oxide heterostructures journal, February 2011

Doping a Mott insulator: Physics of high-temperature superconductivity journal, January 2006

LaNiO2: Synthesis and structural characterization journal, April 2005

Ground-state oxygen holes and the metal–insulator transition in the negative charge-transfer rare-earth nickelates journal, October 2016

Persistent spin excitations in doped antiferromagnets revealed by resonant inelastic light scattering journal, February 2014

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

Electronic states in La 2 − x Sr x CuO 4 + δ probed by soft-x-ray absorption journal, January 1991

Discussion of the paper by de Boer and Verwey journal, August 1937

Oxygen x-ray emission and absorption spectra as a probe of the electronic structure of strongly correlated oxides journal, April 2008

Linear response approach to the calculation of the effective interaction parameters in the LDA + U method journal, January 2005

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

Materials design of dynamically stable d 9 layered nickelates journal, February 2020

Late transition metal oxides with infinite-layer structure: Nickelates versus cuprates 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

Electronic structure of possible nickelate analogs to the cuprates
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Reversible changes of epitaxial thin films from perovskite LaNiO3 to infinite-layer structure LaNiO2
journal, February 2009

Dimensionality Control of Electronic Phase Transitions in Nickel-Oxide Superlattices
journal, May 2011

Non-Fermi-liquid behavior in $d$ - and $f$ -electron metals
journal, October 2001

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

Band gaps and electronic structure of transition-metal compounds
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An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
journal, August 2014

Studies of copper valence states with Cu $L_{3}$ x-ray-absorption spectroscopy
journal, January 1989

Orbital Engineering in Symmetry-Breaking Polar Heterostructures
journal, January 2015

Systematics in band gaps and optical spectra of 3D transition metal compounds
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Orbital Order and Possible Superconductivity in ${LaNiO}_{3} / {LaMO}_{3}$ Superlattices
journal, January 2008

Physics of Ultrathin Films and Heterostructures of Rare-Earth Nickelates
journal, July 2016

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

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

Multiplet ligand-field theory using Wannier orbitals
journal, April 2012

Heavy-fermion intermetallic compounds
journal, March 1987

Superconductivity in an infinite-layer nickelate
journal, August 2019

Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

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

Superconductivity seen in a non-magnetic nickel oxide
journal, August 2019

Heavy-electron metals
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High-resolution soft X-ray beamline ADRESS at the Swiss Light Source for resonant inelastic X-ray scattering and angle-resolved photoelectron spectroscopies
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Electron doped layered nickelates: Spanning the phase diagram of the cuprates
journal, July 2017

Character of Holes in ${Li}_{x} {Ni}_{1 - x} O$ and Their Magnetic Behavior
journal, January 1989

Orbital reflectometry of oxide heterostructures
journal, February 2011

Doping a Mott insulator: Physics of high-temperature superconductivity
journal, January 2006

LaNiO2: Synthesis and structural characterization
journal, April 2005

Ground-state oxygen holes and the metal–insulator transition in the negative charge-transfer rare-earth nickelates
journal, October 2016

Persistent spin excitations in doped antiferromagnets revealed by resonant inelastic light scattering
journal, February 2014

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

Electronic states in ${La}_{2 - x}$ ${Sr}_{x}$ ${CuO}_{4 + δ}$ probed by soft-x-ray absorption
journal, January 1991

Discussion of the paper by de Boer and Verwey
journal, August 1937

Oxygen x-ray emission and absorption spectra as a probe of the electronic structure of strongly correlated oxides
journal, April 2008

Linear response approach to the calculation of the effective interaction parameters in the $LDA + U$ method
journal, January 2005

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

Materials design of dynamically stable $d^{9}$ layered nickelates
journal, February 2020

Late transition metal oxides with infinite-layer structure: Nickelates versus cuprates
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