Optical Properties of the Infinite-Layer La1-xSrxNiO2 and Hidden Hund's Physics

Kang, Chang-Jong; Kotliar, Gabriel

doi:10.1103/PhysRevLett.126.127401

Title: Optical Properties of the Infinite-Layer La_1-xSr_xNiO₂ and Hidden Hund's Physics

Abstract

We investigate the optical properties of the normal state of the infinite-layer La_1-xSr_xNiO₂ using density functional theory plus dynamical mean-field theory. We find a correlated metal which exhibits substantial transfer of spectral weight to high energies relative to the density functional theory. The correlations are not due to Mott physics, which would suppress the charge fluctuations and the integrated optical spectral weight as we approach a putative insulating state. Instead, we find the unusual situation, that the integrated optical spectral weight decreases with doping and increases with increasing temperature. We contrast this with the coherent component of the optical conductivity, which decreases with increasing temperature as a result of a coherence-incoherence crossover. Our studies reveal that the effective crystal field splitting is dynamical and increases strongly at low frequency. This leads to a picture of a Hund's metallic state, where dynamical orbital fluctuations are visible at intermediate energies, while at low energies a Fermi surface with primarily d_x²-y² character emerges. The infinite-layer nickelates are thus in an intermediate position between the iron based high temperature superconductors where multiorbital Hund's physics dominates and a one-band system such as the cuprates. To capture this physics we propose a low-energy two-band model withmore » atom centered e_g states.« less

Authors:

Kang, Chang-Jong ^[1];

^[2]

Rutgers Univ., Piscataway, NJ (United States); Chungnam National Univ., Daejeon (Korea, Republic of)
Rutgers Univ., Piscataway, NJ (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)

Publication Date:: Mon Mar 22 00:00:00 EDT 2021

Research Org.:: Brookhaven National Lab. (BNL), Upton, NY (United States)

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

OSTI Identifier:: 1822328

Report Number(s):: BNL-222141-2021-JAAM
Journal ID: ISSN 0031-9007; TRN: US2214456

Grant/Contract Number:: SC0012704

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Volume: 126; Journal Issue: 12; Journal ID: ISSN 0031-9007

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Kang, Chang-Jong, and Kotliar, Gabriel. Optical Properties of the Infinite-Layer La1-xSrxNiO2 and Hidden Hund's Physics.  United States: N. p., 2021. 
Web.  doi:10.1103/PhysRevLett.126.127401.

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                    Kang, Chang-Jong, & Kotliar, Gabriel. Optical Properties of the Infinite-Layer La1-xSrxNiO2 and Hidden Hund's Physics.  United States.  https://doi.org/10.1103/PhysRevLett.126.127401

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                    Kang, Chang-Jong, and Kotliar, Gabriel. Mon .  
"Optical Properties of the Infinite-Layer La1-xSrxNiO2 and Hidden Hund's Physics".  United States.  https://doi.org/10.1103/PhysRevLett.126.127401.  https://www.osti.gov/servlets/purl/1822328.

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@article{osti_1822328,

  title        = {Optical Properties of the Infinite-Layer La1-xSrxNiO2 and Hidden Hund's Physics},

  author       = {Kang, Chang-Jong and Kotliar, Gabriel},

  abstractNote = {We investigate the optical properties of the normal state of the infinite-layer La1-xSrxNiO2 using density functional theory plus dynamical mean-field theory. We find a correlated metal which exhibits substantial transfer of spectral weight to high energies relative to the density functional theory. The correlations are not due to Mott physics, which would suppress the charge fluctuations and the integrated optical spectral weight as we approach a putative insulating state. Instead, we find the unusual situation, that the integrated optical spectral weight decreases with doping and increases with increasing temperature. We contrast this with the coherent component of the optical conductivity, which decreases with increasing temperature as a result of a coherence-incoherence crossover. Our studies reveal that the effective crystal field splitting is dynamical and increases strongly at low frequency. This leads to a picture of a Hund's metallic state, where dynamical orbital fluctuations are visible at intermediate energies, while at low energies a Fermi surface with primarily dx2-y2 character emerges. The infinite-layer nickelates are thus in an intermediate position between the iron based high temperature superconductors where multiorbital Hund's physics dominates and a one-band system such as the cuprates. To capture this physics we propose a low-energy two-band model with atom centered eg states.},

  doi          = {10.1103/PhysRevLett.126.127401},

  journal      = {Physical Review Letters},

  number       = 12,

  volume       = 126,

  place        = {United States},

  year         = {Mon Mar 22 00:00:00 EDT 2021},

  month        = {Mon Mar 22 00:00:00 EDT 2021}

}

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Title: Optical Properties of the Infinite-Layer La1-xSrxNiO2 and Hidden Hund's Physics

Abstract

Citation Formats

Nickelate superconductors—a renaissance of the one-band Hubbard model journal, August 2020

Generalized Gradient Approximation Made Simple journal, October 1996

A substantial hybridization between correlated Ni-d orbital and itinerant electrons in infinite-layer nickelates journal, May 2020

Experimental observation of incoherent-coherent crossover and orbital-dependent band renormalization in iron chalcogenide superconductors journal, December 2015

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Type-II t − J model in superconducting nickelate Nd 1 − x Sr x NiO 2 journal, May 2020

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Normal State of Nd 1 − x Sr x NiO 2 from Self-Consistent G W + EDMFT journal, December 2020

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

Model Construction and a Possibility of Cupratelike Pairing in a New d 9 Nickelate Superconductor ( Nd , Sr ) NiO 2 journal, August 2020

Bayesian inference and the analytic continuation of imaginary-time quantum Monte Carlo data journal, May 1996

Lifshitz transition and frustration of magnetic moments in infinite-layer NdNiO 2 upon hole doping journal, June 2020

Ab initio many-body G W correlations in the electronic structure of LaNiO 2 journal, April 2020

Stability and electronic properties of LaNiO 2 /SrTiO 3 heterostructures journal, July 2020

Thermopower and Entropy: Lessons from Sr 2 RuO 4 journal, July 2016

Janus-Faced Influence of Hund’s Rule Coupling in Strongly Correlated Materials journal, December 2011

Formation of a two-dimensional single-component correlated electron system and band engineering in the nickelate superconductor NdNiO 2 journal, November 2019

Hund-Heisenberg model in superconducting infinite-layer nickelates journal, December 2020

Electronic structure calculations with dynamical mean-field theory journal, August 2006

Absence of superconductivity in Nd0.8Sr0.2NiOx thin films without chemical reduction journal, March 2020

Hidden Fermi Liquid, Scattering Rate Saturation, and Nernst Effect: A Dynamical Mean-Field Theory Perspective journal, July 2013

Coherence–incoherence crossover in the normal state of iron oxypnictides and importance of Hund's rule coupling journal, February 2009

How Bad Metals Turn Good: Spectroscopic Signatures of Resilient Quasiparticles journal, February 2013

Absence of superconductivity in bulk Nd1−xSrxNiO2 journal, April 2020

Electronic structure of the parent compound of superconducting infinite-layer nickelates journal, January 2020

Topotactic Hydrogen in Nickelate Superconductors and Akin Infinite-Layer Oxides A B O 2 journal, April 2020

wannier90: A tool for obtaining maximally-localised Wannier functions dataset, January 2019

Fluctuation-frustrated flat band instabilities in NdNiO 2 journal, September 2020

Transport Properties of Metallic Ruthenates: A DFT + DMFT Investigation journal, June 2016

Phase Diagram and Superconducting Dome of Infinite-Layer Nd 1 − x Sr x NiO 2 Thin Films journal, October 2020

Critical Nature of the Ni Spin State in Doped NdNiO 2 journal, May 2020

Aspects of the synthesis of thin film superconducting infinite-layer nickelates journal, April 2020

Superconducting Dome in Nd 1 − x Sr x NiO 2 Infinite Layer Films journal, July 2020

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

Robust d x 2 − y 2 -wave superconductivity of infinite-layer nickelates journal, February 2020

Nickelate superconductors: Multiorbital nature and spin freezing journal, January 2020

Quantum Monte Carlo impurity solver for cluster dynamical mean-field theory and electronic structure calculations with adjustable cluster base journal, April 2007

Metal-insulator transitions journal, October 1998

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

Wannier90 as a community code: new features and applications journal, January 2020

Exchange interactions and sensitivity of the Ni two-hole spin state to Hund's coupling in doped NdNiO 2 journal, February 2021

Two-band model for magnetism and superconductivity in nickelates journal, December 2019

Electronic structure of rare-earth infinite-layer R Ni O 2 ( R = La , Nd ) journal, November 2019

Superconductivity in an infinite-layer nickelate journal, August 2019

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

Electronic structures and topological properties in nickelates Lnn + 1NinO2n + 2 journal, September 2020

Many-Body Electronic Structure of NdNiO 2 and CaCuO 2 journal, June 2020

Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions journal, January 1996

Electronic Correlations and Unconventional Spectral Weight Transfer in the High-Temperature Pnictide BaFe 2 − x Co x As 2 Superconductor Using Infrared Spectroscopy journal, April 2012

Doping evolution of the Mott–Hubbard landscape in infinite-layer nickelates journal, January 2021

Strong Correlations from Hund’s Coupling journal, April 2013

Electrodynamics of correlated electron materials journal, June 2011

Single particle tunneling spectrum of superconducting Nd1-xSrxNiO2 thin films journal, November 2020

Coherence-Incoherence Crossover and the Mass-Renormalization Puzzles in Sr 2 RuO 4 journal, March 2011

Hund's metal physics: From SrNiO 2 to LaNiO 2 journal, October 2020

Shining Light on Transition-Metal Oxides: Unveiling the Hidden Fermi Liquid journal, December 2014

Orbital-differentiated coherence-incoherence crossover identified by photoemission spectroscopy in LiFeAs journal, November 2016

Electronic correlations in the iron pnictides journal, July 2009

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

Evidence of Strong Correlations and Coherence-Incoherence Crossover in the Iron Pnictide Superconductor KFe 2 As 2 journal, July 2013

Similarities and Differences between LaNiO 2 and CaCuO 2 and Implications for Superconductivity journal, February 2020

Electronic structure calculations using dynamical mean field theory journal, November 2007

WIEN2k: An APW+lo program for calculating the properties of solids journal, February 2020

Title: Optical Properties of the Infinite-Layer La_1-xSr_xNiO₂ and Hidden Hund's Physics

Nickelate superconductors—a renaissance of the one-band Hubbard model
journal, August 2020

Generalized Gradient Approximation Made Simple
journal, October 1996

A substantial hybridization between correlated Ni-d orbital and itinerant electrons in infinite-layer nickelates
journal, May 2020

Experimental observation of incoherent-coherent crossover and orbital-dependent band renormalization in iron chalcogenide superconductors
journal, December 2015

Role of $4 f$ states in infinite-layer ${NdNiO}_{2}$
journal, January 2020

Orbital-selective superconductivity in a two-band model of infinite-layer nickelates
journal, September 2020

Fundamental difference in the electronic reconstruction of infinite-layer versus perovskite neodymium nickelate films on ${SrTiO}_{3}$ (001)
journal, July 2020

Self-doped Mott insulator for parent compounds of nickelate superconductors
journal, January 2020

Type-II $t − J$ model in superconducting nickelate ${Nd}_{1 - x} {Sr}_{x} {NiO}_{2}$
journal, May 2020

Multiorbital Processes Rule the ${Nd}_{1 - x} {Sr}_{x} {NiO}_{2}$ Normal State
journal, October 2020

A Superconducting Praseodymium Nickelate with Infinite Layer Structure
journal, June 2020

wannier90: A tool for obtaining maximally-localised Wannier functions
journal, May 2008

Normal State of ${Nd}_{1 - x} {Sr}_{x} {NiO}_{2}$ from Self-Consistent $G W + EDMFT$
journal, December 2020

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

Model Construction and a Possibility of Cupratelike Pairing in a New $d^{9}$ Nickelate Superconductor $(Nd, Sr) {NiO}_{2}$
journal, August 2020

Bayesian inference and the analytic continuation of imaginary-time quantum Monte Carlo data
journal, May 1996

Lifshitz transition and frustration of magnetic moments in infinite-layer ${NdNiO}_{2}$ upon hole doping
journal, June 2020

Ab initio many-body $G W$ correlations in the electronic structure of ${LaNiO}_{2}$
journal, April 2020

Stability and electronic properties of LaNiO ₂ /SrTiO ₃ heterostructures
journal, July 2020

Thermopower and Entropy: Lessons from ${Sr}_{2} {RuO}_{4}$
journal, July 2016

Janus-Faced Influence of Hund’s Rule Coupling in Strongly Correlated Materials
journal, December 2011

Formation of a two-dimensional single-component correlated electron system and band engineering in the nickelate superconductor ${NdNiO}_{2}$
journal, November 2019

Hund-Heisenberg model in superconducting infinite-layer nickelates
journal, December 2020

Electronic structure calculations with dynamical mean-field theory
journal, August 2006

Absence of superconductivity in Nd0.8Sr0.2NiOx thin films without chemical reduction
journal, March 2020

Hidden Fermi Liquid, Scattering Rate Saturation, and Nernst Effect: A Dynamical Mean-Field Theory Perspective
journal, July 2013

Coherence–incoherence crossover in the normal state of iron oxypnictides and importance of Hund's rule coupling
journal, February 2009

How Bad Metals Turn Good: Spectroscopic Signatures of Resilient Quasiparticles
journal, February 2013

Absence of superconductivity in bulk Nd1−xSrxNiO2
journal, April 2020

Electronic structure of the parent compound of superconducting infinite-layer nickelates
journal, January 2020

Topotactic Hydrogen in Nickelate Superconductors and Akin Infinite-Layer Oxides $A B O_{2}$
journal, April 2020

wannier90: A tool for obtaining maximally-localised Wannier functions
dataset, January 2019

Fluctuation-frustrated flat band instabilities in ${NdNiO}_{2}$
journal, September 2020

Transport Properties of Metallic Ruthenates: A $DFT + DMFT$ Investigation
journal, June 2016

Phase Diagram and Superconducting Dome of Infinite-Layer ${Nd}_{1 - x} {Sr}_{x} {NiO}_{2}$ Thin Films
journal, October 2020

Critical Nature of the Ni Spin State in Doped ${NdNiO}_{2}$
journal, May 2020

Aspects of the synthesis of thin film superconducting infinite-layer nickelates
journal, April 2020

Superconducting Dome in ${Nd}_{1 - x} {Sr}_{x} {NiO}_{2}$ Infinite Layer Films
journal, July 2020

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

Robust $d_{x^{2} - y^{2}}$ -wave superconductivity of infinite-layer nickelates
journal, February 2020

Nickelate superconductors: Multiorbital nature and spin freezing
journal, January 2020

Quantum Monte Carlo impurity solver for cluster dynamical mean-field theory and electronic structure calculations with adjustable cluster base
journal, April 2007

Metal-insulator transitions
journal, October 1998

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

Wannier90 as a community code: new features and applications
journal, January 2020

Exchange interactions and sensitivity of the Ni two-hole spin state to Hund's coupling in doped ${NdNiO}_{2}$
journal, February 2021

Two-band model for magnetism and superconductivity in nickelates
journal, December 2019

Electronic structure of rare-earth infinite-layer $R Ni O_{2} (R = La, Nd)$
journal, November 2019

Superconductivity in an infinite-layer nickelate
journal, August 2019

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

Electronic structures and topological properties in nickelates Lnn + 1NinO2n + 2
journal, September 2020

Many-Body Electronic Structure of ${NdNiO}_{2}$ and ${CaCuO}_{2}$
journal, June 2020

Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
journal, January 1996

Electronic Correlations and Unconventional Spectral Weight Transfer in the High-Temperature Pnictide ${BaFe}_{2 - x} {Co}_{x} {As}_{2}$ Superconductor Using Infrared Spectroscopy
journal, April 2012

Doping evolution of the Mott–Hubbard landscape in infinite-layer nickelates
journal, January 2021

Strong Correlations from Hund’s Coupling
journal, April 2013

Electrodynamics of correlated electron materials
journal, June 2011

Single particle tunneling spectrum of superconducting Nd1-xSrxNiO2 thin films
journal, November 2020

Coherence-Incoherence Crossover and the Mass-Renormalization Puzzles in ${Sr}_{2} {RuO}_{4}$
journal, March 2011

Hund's metal physics: From ${SrNiO}_{2}$ to ${LaNiO}_{2}$
journal, October 2020

Shining Light on Transition-Metal Oxides: Unveiling the Hidden Fermi Liquid
journal, December 2014

Orbital-differentiated coherence-incoherence crossover identified by photoemission spectroscopy in LiFeAs
journal, November 2016

Electronic correlations in the iron pnictides
journal, July 2009

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

Evidence of Strong Correlations and Coherence-Incoherence Crossover in the Iron Pnictide Superconductor ${KFe}_{2} {As}_{2}$
journal, July 2013

Similarities and Differences between ${LaNiO}_{2}$ and ${CaCuO}_{2}$ and Implications for Superconductivity
journal, February 2020

Electronic structure calculations using dynamical mean field theory
journal, November 2007

WIEN2k: An APW+lo program for calculating the properties of solids
journal, February 2020