Spatial inhomogeneity and the metal-insulator transition in Ca 3 ( Ru 1 − x Ti x ) 2 O 7

Lechermann, Frank; Han, Qiang; Millis, Andrew J.

doi:10.1103/PhysRevResearch.2.033490

Title: Spatial inhomogeneity and the metal-insulator transition in ${Ca}_{3} ({Ru}_{1 - x} {Ti}_{x})_{2} O_{7}$

Abstract

Turning a pristine Mott insulator into a correlated metal by chemical doping is a common procedure in strongly correlated materials physics, e.g., underlying the phenomenology of high-T_c cuprates. The ruthenate bilayer compound Ca₃Ru₂O₇ is a prominent example of a reversed case, namely, a correlated metal at stoichiometry that realizes a transition into an insulating state via Ti doping. We here investigate this puzzling metal-insulator transition (MIT) by first-principles many-body theory and elucidate a challenging interplay between electronic correlations and symmetry breaking on the Ru sublattice. While average effects on the Ca₃Ru₂O₇ crystal structure are still relevant, the key to the MIT is the cooperation of electronic correlations with the spatial inhomogeneity in the defect regime. Together they give rise to the emergence of site-selective Mott criticality and competing orbital-ordering tendencies.

Authors:

; Han, Qiang; Millis, Andrew J.

Publication Date:: Thu Sep 24 00:00:00 EDT 2020

Research Org.:: Columbia Univ., New York, NY (United States)

Sponsoring Org.:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

OSTI Identifier:: 1665899

Alternate Identifier(s):: OSTI ID: 1664396

Grant/Contract Number:: SC0018218

Resource Type:: Published Article

Journal Name:: Physical Review Research

Additional Journal Information:: Journal Name: Physical Review Research Journal Volume: 2 Journal Issue: 3; Journal ID: ISSN 2643-1564

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Metal-insulator transition; Ruthenates; Electron-correlation calculations

Citation Formats


                    Lechermann, Frank, Han, Qiang, and Millis, Andrew J. Spatial inhomogeneity and the metal-insulator transition in Ca 3 ( Ru 1 − x Ti x ) 2 O 7.  United States: N. p., 2020. 
Web.  doi:10.1103/PhysRevResearch.2.033490.

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                    Lechermann, Frank, Han, Qiang, & Millis, Andrew J. Spatial inhomogeneity and the metal-insulator transition in Ca 3 ( Ru 1 − x Ti x ) 2 O 7.  United States.  https://doi.org/10.1103/PhysRevResearch.2.033490

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                    Lechermann, Frank, Han, Qiang, and Millis, Andrew J. Thu .  
"Spatial inhomogeneity and the metal-insulator transition in Ca 3 ( Ru 1 − x Ti x ) 2 O 7".  United States.  https://doi.org/10.1103/PhysRevResearch.2.033490.

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@article{osti_1665899,

  title        = {Spatial inhomogeneity and the metal-insulator transition in Ca 3 ( Ru 1 − x Ti x ) 2 O 7},

  author       = {Lechermann, Frank and Han, Qiang and Millis, Andrew J.},

  abstractNote = {Turning a pristine Mott insulator into a correlated metal by chemical doping is a common procedure in strongly correlated materials physics, e.g., underlying the phenomenology of high-Tc cuprates. The ruthenate bilayer compound Ca3Ru2O7 is a prominent example of a reversed case, namely, a correlated metal at stoichiometry that realizes a transition into an insulating state via Ti doping. We here investigate this puzzling metal-insulator transition (MIT) by first-principles many-body theory and elucidate a challenging interplay between electronic correlations and symmetry breaking on the Ru sublattice. While average effects on the Ca3Ru2O7 crystal structure are still relevant, the key to the MIT is the cooperation of electronic correlations with the spatial inhomogeneity in the defect regime. Together they give rise to the emergence of site-selective Mott criticality and competing orbital-ordering tendencies.},

  doi          = {10.1103/PhysRevResearch.2.033490},

  journal      = {Physical Review Research},

  number       = 3,

  volume       = 2,

  place        = {United States},

  year         = {Thu Sep 24 00:00:00 EDT 2020},

  month        = {Thu Sep 24 00:00:00 EDT 2020}

}

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Title: Spatial inhomogeneity and the metal-insulator transition in Ca 3 ( Ru 1 − x Ti x ) 2 O 7

Abstract

Citation Formats

Destruction of the Mott insulating ground state of Ca 2 RuO 4 by a structural transition journal, September 1999

Nested Fermi Surface and Electronic Instability in Ca 3 Ru 2 O 7 journal, March 2006

Generalized Gradient Approximation Made Simple journal, October 1996

Uncovering the Mechanism of the Impurity-Selective Mott Transition in Paramagnetic V 2 O 3 journal, September 2018

Subband Filling and Mott Transition in Ca 2 − x Sr x RuO 4 journal, May 2007

Nature of the Mott Transition in Ca 2 RuO 4 journal, June 2010

In Situ Control of Diamagnetism by Electric Current in Ca 3 ( Ru 1 − x Ti x ) 2 O 7 journal, May 2019

From quasi-two-dimensional metal with ferromagnetic bilayers to Mott insulator with G-type antiferromagnetic order in Ca 3 (Ru 1 − x Ti x ) 2 O 7 journal, February 2013

Disorder-induced ferromagnetism in CaRuO 3 journal, March 2001

Full orbital calculation scheme for materials with strongly correlated electrons journal, March 2005

Site-Selective Mott Transition in Rare-Earth-Element Nickelates journal, October 2012

Magnetoelectric multipoles in metals journal, October 2018

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Emergence of a competing stripe phase near the Mott transition in Ti-doped bilayer calcium ruthenates journal, May 2020

Crystal and magnetic structure of Ca 3 Ru 2 O 7 journal, August 2005

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TRIQS: A toolbox for research on interacting quantum systems journal, November 2015

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Lattice Energetics and Correlation-Driven Metal-Insulator Transitions: The Case of Ca 2 RuO 4 journal, August 2018

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Approaching finite-temperature phase diagrams of strongly correlated materials: A case study for V 2 O 3 journal, October 2012

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

Ferromagnetism and correlation strength in cubic barium ruthenate in comparison to strontium and calcium ruthenate: A dynamical mean-field study journal, April 2016

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Spin Freezing Transition and Non-Fermi-Liquid Self-Energy in a Three-Orbital Model journal, October 2008

Mott transition extremely sensitive to impurities in Ca 3 Ru 2 O 7 revealed by hard x-ray photoemission studies journal, June 2013

Continuous-Time Solver for Quantum Impurity Models journal, August 2006

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Title: Spatial inhomogeneity and the metal-insulator transition in ${Ca}_{3} ({Ru}_{1 - x} {Ti}_{x})_{2} O_{7}$

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Nested Fermi Surface and Electronic Instability in ${Ca}_{3} {Ru}_{2} O_{7}$
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Generalized Gradient Approximation Made Simple
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Uncovering the Mechanism of the Impurity-Selective Mott Transition in Paramagnetic $V_{2} O_{3}$
journal, September 2018

Subband Filling and Mott Transition in ${Ca}_{2 - x} {Sr}_{x} {RuO}_{4}$
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Nature of the Mott Transition in ${Ca}_{2} {RuO}_{4}$
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From quasi-two-dimensional metal with ferromagnetic bilayers to Mott insulator with G-type antiferromagnetic order in Ca $_{3}$ (Ru $_{1 - x}$ Ti $_{x}$ ) $_{2}$ O $_{7}$
journal, February 2013

Disorder-induced ferromagnetism in ${CaRuO}_{3}$
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journal, October 2012

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journal, October 2018

Quasi-two-dimensional metallic ground state of ${Ca}_{3} {Ru}_{2} O_{7}$
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Emergence of a competing stripe phase near the Mott transition in Ti-doped bilayer calcium ruthenates
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Crystal and magnetic structure of ${Ca}_{3} {Ru}_{2} O_{7}$
journal, August 2005

Electronically driven spin-reorientation transition of the correlated polar metal Ca ₃ Ru ₂ O ₇
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TRIQS: A toolbox for research on interacting quantum systems
journal, November 2015

Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
journal, May 2008

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journal, July 2020

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journal, December 2011

TRIQS/CTHYB: A continuous-time quantum Monte Carlo hybridisation expansion solver for quantum impurity problems
journal, March 2016

Pseudogap Dependence of the Optical Conductivity Spectra of ${Ca}_{3} {Ru}_{2} O_{7}$ : A Possible Contribution of the Orbital Flip Excitation
journal, March 2007

Self-consistency over the charge density in dynamical mean-field theory: A linear muffin-tin implementation and some physical implications
journal, December 2007

Electronic Structure and Bulk Spin-Valve Behavior in $C a_{3} R u_{2} O_{7}$
journal, March 2006

Cooperative interactions govern the fermiology of the polar metal ${Ca}_{3} {Ru}_{2} O_{7}$
journal, May 2020

Lattice Energetics and Correlation-Driven Metal-Insulator Transitions: The Case of ${Ca}_{2} {RuO}_{4}$
journal, August 2018

Density-functional study of ${Fe}_{3} Al :$ LSDA versus GGA
journal, March 2002

Towards Mott design by δ -doping of strongly correlated titanates
journal, April 2015

Correlated electrons in δ-plutonium within a dynamical mean-field picture
journal, April 2001

Approaching finite-temperature phase diagrams of strongly correlated materials: A case study for V $_{2}$ O $_{3}$
journal, October 2012

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

Ferromagnetism and correlation strength in cubic barium ruthenate in comparison to strontium and calcium ruthenate: A dynamical mean-field study
journal, April 2016

Observation of a Metallic Antiferromagnetic Phase and Metal to Nonmetal Transition in ${Ca}_{3} {Ru}_{2} O_{7}$
journal, March 1997

Spin Freezing Transition and Non-Fermi-Liquid Self-Energy in a Three-Orbital Model
journal, October 2008

Mott transition extremely sensitive to impurities in Ca $_{3}$ Ru $_{2}$ O $_{7}$ revealed by hard x-ray photoemission studies
journal, June 2013

Continuous-Time Solver for Quantum Impurity Models
journal, August 2006

Emergent electronic and magnetic state in Ca $_{3}$ Ru $_{2}$ O $_{7}$ induced by Ti doping
journal, November 2011