Mass enhancement in 3d and s-p perovskites from symmetry breaking

Wang, Zhi; Malyi, Oleksandr I.; Zhao, Xingang; Zunger, Alex

doi:10.1103/physrevb.103.165110

Title: Mass enhancement in 3 d and s - p perovskites from symmetry breaking

Abstract

In some d-electron oxides, the measured effective mass m*_exptl has long been known to be significantly larger than the model effective mass m*_model deduced from mean-field band theory, i.e., m*_exptl=βm*_model, where β>1 is the “mass-enhancement” or “mass-renormalization” factor. Previous applications of density functional theory (DFT), based on a symmetry-restricted structure with the smallest number of possible magnetic, orbital, and structural degrees of freedom, missed such mass enhancement. This fact has been taken as evidence of strong electronic correlation, often described via the symmetry-restricted dynamic mean-field approach of the many-body theory, being the exclusive enabling physics. This paper uses instead a static density functional approach that does not restrict positional or spin degrees of freedom (symmetry-broken structures). This approach analyzes the contributions of different symmetry-broken modalities to mass enhancement for a few nominally highly correlated d-electron perovskites as well as the nominally uncorrelated, closed-shell s-p bonding perovskites. It shows that the energy-lowering symmetry-broken spin effects (e.g., nonzero local moment in the paramagnetic phase) and structural effects (e.g., atomic displacement) as described in mean-field DFT already manifest mass enhancement for both electrons and holes in a range of d-electron perovskites SrVO₃, SrTiO₃, BaTiO₃, and LaMnO₃, as well as p-electron perovskites CsPbI₃ and SrBiO₃, including both metals (SrVO₃) and insulators (the rest). This is revealed only when enlarged unit cells of the same parent global symmetry, which are large enough to allow for symmetry-breaking distortions and concomitant variations in spin order, are explored for their ability to lower the total energy. Positional symmetry breaking that leads to mass enhancement includes octahedral rotation in halide perovskites such as CsPbI₃, Jahn-Teller-like Q$${+}\atop{2}$$ distortion in LaMnO₃, and bond disproportionation in SrBiO₃, while magnetic symmetry breaking resulting in mass enhancement includes the formation of a distribution of local moments in SrVO3 that averages to zero in the paramagnetic phase. Not all symmetry breaking leads to significant mass enhancement, e.g., the rather small octahedral rotations in the nearly perfectly cubic SrTiO₃ cause negligible mass enhancement, as do the paraelectric displacements in BaTiO₃. In principle, by ergodicity, the two descriptions, i.e., the symmetry-restricted dynamic approach with a single time-fluctuating magnetic moment and the symmetry-broken mean-field approach with a static distribution of spatially fluctuated local moments, are not mutually exclusive but are a choice of representation and consequently, a choice of computational efficiency. In approximate implementations, the symmetry-broken mean-field approach appears to remove much of what was strong correlation in dynamically correlated symmetry-restricted solutions, leaving smaller (“weak”) residual correlation with respect to the exact solution.

Authors:

^[1];

^[1]

Univ. of Colorado, Boulder, CO (United States)

Publication Date:: Fri Apr 09 00:00:00 EDT 2021

Research Org.:: Univ. of Colorado, Boulder, CO (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1851382

Grant/Contract Number:: SC0010467

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review. B

Additional Journal Information:: Journal Volume: 103; Journal Issue: 16; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Materials Science; Physics

Citation Formats


                    Wang, Zhi, Malyi, Oleksandr I., Zhao, Xingang, and Zunger, Alex. Mass enhancement in 3d and s-p perovskites from symmetry breaking.  United States: N. p., 2021. 
Web.  doi:10.1103/physrevb.103.165110.

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                    Wang, Zhi, Malyi, Oleksandr I., Zhao, Xingang, & Zunger, Alex. Mass enhancement in 3d and s-p perovskites from symmetry breaking.  United States.  https://doi.org/10.1103/physrevb.103.165110

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                    Wang, Zhi, Malyi, Oleksandr I., Zhao, Xingang, and Zunger, Alex. Fri .  
"Mass enhancement in 3d and s-p perovskites from symmetry breaking".  United States.  https://doi.org/10.1103/physrevb.103.165110.  https://www.osti.gov/servlets/purl/1851382.

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@article{osti_1851382,

  title        = {Mass enhancement in 3d and s-p perovskites from symmetry breaking},

  author       = {Wang, Zhi and Malyi, Oleksandr I. and Zhao, Xingang and Zunger, Alex},

  abstractNote = {In some d-electron oxides, the measured effective mass m*exptl has long been known to be significantly larger than the model effective mass m*model deduced from mean-field band theory, i.e., m*exptl=βm*model, where β>1 is the “mass-enhancement” or “mass-renormalization” factor. Previous applications of density functional theory (DFT), based on a symmetry-restricted structure with the smallest number of possible magnetic, orbital, and structural degrees of freedom, missed such mass enhancement. This fact has been taken as evidence of strong electronic correlation, often described via the symmetry-restricted dynamic mean-field approach of the many-body theory, being the exclusive enabling physics. This paper uses instead a static density functional approach that does not restrict positional or spin degrees of freedom (symmetry-broken structures). This approach analyzes the contributions of different symmetry-broken modalities to mass enhancement for a few nominally highly correlated d-electron perovskites as well as the nominally uncorrelated, closed-shell s-p bonding perovskites. It shows that the energy-lowering symmetry-broken spin effects (e.g., nonzero local moment in the paramagnetic phase) and structural effects (e.g., atomic displacement) as described in mean-field DFT already manifest mass enhancement for both electrons and holes in a range of d-electron perovskites SrVO3, SrTiO3, BaTiO3, and LaMnO3, as well as p-electron perovskites CsPbI3 and SrBiO3, including both metals (SrVO3) and insulators (the rest). This is revealed only when enlarged unit cells of the same parent global symmetry, which are large enough to allow for symmetry-breaking distortions and concomitant variations in spin order, are explored for their ability to lower the total energy. Positional symmetry breaking that leads to mass enhancement includes octahedral rotation in halide perovskites such as CsPbI3, Jahn-Teller-like Q${+}\atop{2}$ distortion in LaMnO3, and bond disproportionation in SrBiO3, while magnetic symmetry breaking resulting in mass enhancement includes the formation of a distribution of local moments in SrVO3 that averages to zero in the paramagnetic phase. Not all symmetry breaking leads to significant mass enhancement, e.g., the rather small octahedral rotations in the nearly perfectly cubic SrTiO3 cause negligible mass enhancement, as do the paraelectric displacements in BaTiO3. In principle, by ergodicity, the two descriptions, i.e., the symmetry-restricted dynamic approach with a single time-fluctuating magnetic moment and the symmetry-broken mean-field approach with a static distribution of spatially fluctuated local moments, are not mutually exclusive but are a choice of representation and consequently, a choice of computational efficiency. In approximate implementations, the symmetry-broken mean-field approach appears to remove much of what was strong correlation in dynamically correlated symmetry-restricted solutions, leaving smaller (“weak”) residual correlation with respect to the exact solution.},

  doi          = {10.1103/physrevb.103.165110},

  journal      = {Physical Review. B},

  number       = 16,

  volume       = 103,

  place        = {United States},

  year         = {Fri Apr 09 00:00:00 EDT 2021},

  month        = {Fri Apr 09 00:00:00 EDT 2021}

}

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Abstract

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Hybridization effects and bond disproportionation in the bismuth perovskites
journal, March 2015

Accessible switching of electronic defect type in $SrTi O_{3}$ via biaxial strain
journal, May 2018

Localized and Delocalized 1 s Hole States of the O 2 + Molecular Ion
journal, January 1972

Quantifying electronic correlation strength in a complex oxide: A combined DMFT and ARPES study of ${LaNiO}_{3}$
journal, December 2015

Evolution of the Jahn−Teller Distortion of MnO ₆ Octahedra in RMnO ₃ Perovskites (R = Pr, Nd, Dy, Tb, Ho, Er, Y): A Neutron Diffraction Study
journal, March 2000

Interconversion of intrinsic defects in $SrTi O_{3} (001)$
journal, June 2018

Alkaline-earth vanadium (IV) oxides having the AVO3 composition
journal, May 1971

Room-temperature ferroelectricity in strained SrTiO₃
journal, August 2004

Orbital Fluctuations in the Different Phases of ${LaVO}_{3}$ and ${YVO}_{3}$
journal, September 2007

Lattice dynamics investigation of different transition behaviors of cubic BaTiO ₃ and SrTiO ₃ by first-principles calculations
journal, April 2008

Digging for topological property in disordered alloys: the emergence of Weyl semimetal phase and sequential band inversions in PbSe–SnSe alloys
journal, January 2019

Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories
journal, January 2021

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Anomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and Ab Initio Molecular Dynamics Study
journal, September 2018

Electronic and magnetic state of ${LaMnO}_{3}$ epitaxially strained on ${SrTiO}_{3}$ : Effect of local correlation and nonlocal exchange
journal, September 2019

Bandwidth control in a perovskite-type ${3 d}^{1}$ -correlated metal ${Ca}_{1 - x} {Sr}_{x} {VO}_{3} .$ I. Evolution of the electronic properties and effective mass
journal, August 1998

DFT and k · p modelling of the phase transitions of lead and tin halide perovskites for photovoltaic cells : DFT and
journal, October 2013

Direct Observation of the Mass Renormalization in ${SrVO}_{3}$ by Angle Resolved Photoemission Spectroscopy
journal, September 2005

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides
journal, September 2011

Quasiparticle Mass Enhancement and Temperature Dependence of the Electronic Structure of Ferromagnetic ${SrRuO}_{3}$ Thin Films
journal, February 2013

Electronic Properties of Electrical Vortices in Ferroelectric Nanocomposites from Large-Scale Ab Initio Computations
journal, April 2015

Simulation of angle-resolved photoemission spectra by approximating the final state by a plane wave: From graphene to polycyclic aromatic hydrocarbon molecules
journal, April 2015

Band Gap and Edge Engineering via Ferroic Distortion and Anisotropic Strain: The Case of ${SrTiO}_{3}$
journal, September 2011

Dynamical mean-field approach to materials with strong electronic correlations
journal, December 2009

Refinement of crystal structure parameters using convergent-beam electron diffraction: the low-temperature phase of SrTiO ₃
journal, January 1995

Discovery of a second family of bismuth-oxide-based superconductors
journal, November 1997

Direct Determination of Lifetime and Energy Dispersion for the Empty $Δ_{1}$ Conduction Band of Copper
journal, September 1978

$LDA + DMFT$ spectral functions and effective electron mass enhancement in the superconductor LaFePO
journal, May 2010

Role of the orbital degree of freedom in iron-based superconductors
journal, October 2017

Importance of anisotropic Coulomb interaction in ${LaMnO}_{3}$
journal, August 2015

Direct Observation of the Formation of Polar Nanoregions in $Pb ({Mg}_{1 / 3} {Nb}_{2 / 3}) O_{3}$ Using Neutron Pair Distribution Function Analysis
journal, April 2005

Steric engineering of metal-halide perovskites with tunable optical band gaps
journal, December 2014

“Majority Representation” of Alloy Electronic States
journal, May 1998

Theoretical approaches to x-ray absorption fine structure
journal, July 2000

Phonon interactions and the dynamic central peak in SrTiO3 near the structural phase transition
journal, August 1977

Anomalous temperature evolution of the electronic structure of FeSe
journal, September 2017

Metastable ferroelectricity in optically strained SrTiO ₃
journal, June 2019

Photoemission study of the metallic state of lightly electron-doped SrTiO3
journal, August 2002

Asymmetry in band widening and quasiparticle lifetimes in ${SrVO}_{3}$ : Competition between screened exchange and local correlations from combined $G W$ and dynamical mean-field theory $G W + DMFT$
journal, October 2014

Rational Design: A High-Throughput Computational Screening and Experimental Validation Methodology for Lead-Free and Emergent Hybrid Perovskites
journal, March 2017

Polymorphous nature of cubic halide perovskites
journal, April 2020

Mott Transition and Suppression of Orbital Fluctuations in Orthorhombic $3 d^{1}$ Perovskites
journal, April 2004

Determination of the Local Lattice Distortions in the Cu $O_{2}$ Plane of L $a_{1.85}$ S $r_{0.15}$ Cu $O_{4}$
journal, April 1996

Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
journal, May 1976

Electronic shell effects in triaxially deformed metal clusters: A systematic interpretation of experimental observations
journal, January 1995

Unraveling the Ground-State Structure of BaZrO ₃ by Neutron Scattering Experiments and First-Principles Calculations
journal, March 2020

Screened exchange dynamical mean-field theory and its relation to density functional theory: SrVO ₃ and SrTiO ₃
journal, December 2014

Molecular orbital theory for transition metal complexes
journal, January 1964

Atomic-Scale Structure of Random Solid Solutions: Extended X-Ray-Absorption Fine-Structure Study of ${Ga}_{1 - x} {In}_{x} As$
journal, November 1982

The ferroelectric and cubic phases in BaTiO3 ferroelectrics are also antiferroelectric
journal, September 2006

Doping-induced changes in the electronic structure of ${La}_{x}$ ${Sr}_{1 - x}$ ${TiO}_{3}$ : Limitation of the one-electron rigid-band model and the Hubbard model
journal, October 1992

Orbital Correlations in the Pseudocubic $O$ and Rhombohedral $R$ Phases of ${LaMnO}_{3}$
journal, May 2005

First-principles calculation of defect energetics in cubic-BaTiO3 and a comparison with SrTiO3
journal, November 2007

Density‐functional theory with self‐interaction correction: Application to the lithium molecule ^a)
journal, March 1985

Electronic and optical properties of BaTiO ₃ across tetragonal to cubic phase transition: An experimental and theoretical investigation
journal, August 2017