Dynamic electronic correlation effects in NbO2 as compared to VO2

Brito, W. H.; Aguiar, M. C.  O.; Haule, K.; Kotliar, G.

doi:10.1103/PhysRevB.96.195102

Title: Dynamic electronic correlation effects in ${NbO}_{2}$ as compared to ${VO}_{2}$

Abstract

In this study we present a comparative investigation of the electronic structures of NbO₂ and VO₂ obtained within a combination of density functional theory and cluster-dynamical mean-field theory calculations. We investigate the role of dynamic electronic correlations on the electronic structure of the metallic and insulating phases of NbO₂ and VO₂, with a focus on the mechanism responsible for the gap opening in the insulating phases. For the rutile metallic phases of both oxides, we obtain that electronic correlations lead to a strong renormalization of the t_2g subbands, as well as the emergence of incoherent Hubbard subbands, signaling that electronic correlations are also important in the metallic phase of NbO₂. Interestingly, we find that nonlocal dynamic correlations do play a role in the gap formation of the [body-centered-tetragonal (bct)] insulating phase of NbO₂, by a similar physical mechanism as that recently proposed by us in the case of the monoclinic (M₁) dimerized phase of VO₂. Finally, although the effect of nonlocal dynamic correlations in the gap opening of bct phase is less important than in the (M₁ and M₂) monoclinic phases of VO₂, their presence indicates that the former is not a purely Peierls-type insulator, as it was recently proposed.

Authors:

Brito, W. H. ^[1]; Aguiar, M. C. O. ^[2]; Haule, K. ^[3]; Kotliar, G. ^[1]

Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Dept.; Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy
Federal Univ. of Minas Gerais, Belo Horizonte (Brazil). Dept. of Physics
Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy

Publication Date:: Wed Nov 01 00:00:00 EDT 2017

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

Sponsoring Org.:: USDOE; National Science Foundation (NSF); National Council for Scientific and Technological Development (CNPq) (Brazil); Coordination of Improvement of Higher Education Personnel (CAPES) (Brazil); Minas Gerais State Agency for Research and Development (FAPEMIG) (Brazil)

OSTI Identifier:: 1425077

Report Number(s):: BNL-203224-2018-JAAM
Journal ID: ISSN 2469-9950; TRN: US1802034

Grant/Contract Number:: SC0012704; DMR-1405303; DMR-1308141

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 96; Journal Issue: 19; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Brito, W. H., Aguiar, M. C.  O., Haule, K., and Kotliar, G. Dynamic electronic correlation effects in NbO2 as compared to VO2.  United States: N. p., 2017. 
Web.  doi:10.1103/PhysRevB.96.195102.

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                    Brito, W. H., Aguiar, M. C.  O., Haule, K., & Kotliar, G. Dynamic electronic correlation effects in NbO2 as compared to VO2.  United States.  https://doi.org/10.1103/PhysRevB.96.195102

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                    Brito, W. H., Aguiar, M. C.  O., Haule, K., and Kotliar, G. Wed .  
"Dynamic electronic correlation effects in NbO2 as compared to VO2".  United States.  https://doi.org/10.1103/PhysRevB.96.195102.  https://www.osti.gov/servlets/purl/1425077.

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@article{osti_1425077,

  title        = {Dynamic electronic correlation effects in NbO2 as compared to VO2},

  author       = {Brito, W. H. and Aguiar, M. C.  O. and Haule, K. and Kotliar, G.},

  abstractNote = {In this study we present a comparative investigation of the electronic structures of NbO2 and VO2 obtained within a combination of density functional theory and cluster-dynamical mean-field theory calculations. We investigate the role of dynamic electronic correlations on the electronic structure of the metallic and insulating phases of NbO2 and VO2, with a focus on the mechanism responsible for the gap opening in the insulating phases. For the rutile metallic phases of both oxides, we obtain that electronic correlations lead to a strong renormalization of the t2g subbands, as well as the emergence of incoherent Hubbard subbands, signaling that electronic correlations are also important in the metallic phase of NbO2. Interestingly, we find that nonlocal dynamic correlations do play a role in the gap formation of the [body-centered-tetragonal (bct)] insulating phase of NbO2, by a similar physical mechanism as that recently proposed by us in the case of the monoclinic (M1) dimerized phase of VO2. Finally, although the effect of nonlocal dynamic correlations in the gap opening of bct phase is less important than in the (M1 and M2) monoclinic phases of VO2, their presence indicates that the former is not a purely Peierls-type insulator, as it was recently proposed.},

  doi          = {10.1103/PhysRevB.96.195102},

  journal      = {Physical Review B},

  number       = 19,

  volume       = 96,

  place        = {United States},

  year         = {Wed Nov 01 00:00:00 EDT 2017},

  month        = {Wed Nov 01 00:00:00 EDT 2017}

}

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Works referencing / citing this record:

Evidence of a second-order Peierls-driven metal-insulator transition in crystalline NbO 2
journal, July 2019

Wahila, Matthew J.; Paez, Galo; Singh, Christopher N.
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Title: Dynamic electronic correlation effects in NbO 2 as compared to VO 2

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Direct Cation- -Cation Interactions in Several Oxides journal, March 1960

A scalable neuristor built with Mott memristors journal, December 2012

Structural Aspects of the Metal-Insulator Transitions in Cr-Doped V O 2 journal, April 1972

The metal-insulator transitions of VO2: A band theoretical approach journal, October 2002

Effective J = 1 / 2 Insulating State in Ruddlesden-Popper Iridates: An LDA + DMFT Study journal, December 2013

Measurement of collective excitations in VO 2 by resonant inelastic x-ray scattering journal, October 2016

Calorimetric study of the phase transition in NbO2 journal, October 1982

The metal-insulator transition of NbO 2 : An embedded Peierls instability journal, June 2002

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

Doping-Based Stabilization of the M2 Phase in Free-Standing VO 2 Nanostructures at Room Temperature journal, February 2012

Oxides Which Show a Metal-to-Insulator Transition at the Neel Temperature journal, July 1959

Sub-100 fJ and sub-nanosecond thermally driven threshold switching in niobium oxide crosspoint nanodevices journal, May 2012

Metal-insulator transition and lattice instability of paramagnetic V 2 O 3 journal, May 2015

Electron spin resonance in V 1-x Cr x O 2 journal, July 1975

Metal-Insulator Transition in VO 2 : A DFT + DMFT Perspective journal, July 2016

VO 2 : Peierls or Mott-Hubbard? A view from band theory journal, May 1994

Electron Localization Induced by Uniaxial Stress in Pure V O 2 journal, September 1975

Electrical conductivity and thermoelectric power of niobium dioxide journal, June 1966

Dimerization of a linear Heisenberg chain in the insulating phases of V 1 − x Cr x O 2 journal, September 1974

Nature of the metal-insulator transition in Nb O 2 journal, March 2015

X-ray diffraction study of metallic V O 2 journal, July 1974

J eff = 1 / 2 Mott-Insulating State in Rh and Ir Fluorides journal, March 2015

Structure and magnetism in VO2 nanorods journal, October 2007

Dynamical Singlets and Correlation-Assisted Peierls Transition in V O 2 journal, January 2005

Transfer of Spectral Weight and Symmetry across the Metal-Insulator Transition in VO 2 journal, September 2006

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

Oxide Electronics Utilizing Ultrafast Metal-Insulator Transitions journal, August 2011

A Powder Neutron Diffraction Study of Semiconducting and Metallic Niobium Dioxide journal, November 1994

Nonlocal Coulomb Interactions and Metal-Insulator Transition in T i 2 O 3 : A Cluster L D A + D M F T Approach journal, August 2004

Electrical Properties of Semiconducting NbO 2 journal, April 1985

A Refinement of the Structure of VO2. journal, January 1970

Instantaneous Band Gap Collapse in Photoexcited Monoclinic VO 2 due to Photocarrier Doping journal, November 2014

Band gap of epitaxial in-plane-dimerized single-phase NbO 2 films journal, March 2014

Electronic and optical properties of NbO2 journal, December 2014

Electrical conductivity and thermoelectric power of niobium dioxide journal, March 1966

Computation of the correlated metal-insulator transition in vanadium dioxide from first principles text, January 2013

Shining light on transition metal oxides: unveiling the hidden Fermi Liquid text, January 2014

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Title: Dynamic electronic correlation effects in ${NbO}_{2}$ as compared to ${VO}_{2}$

Generalized Gradient Approximation Made Simple
journal, October 1996

Direct Cation- -Cation Interactions in Several Oxides
journal, March 1960

A scalable neuristor built with Mott memristors
journal, December 2012

Structural Aspects of the Metal-Insulator Transitions in Cr-Doped V $O_{2}$
journal, April 1972

The metal-insulator transitions of VO2: A band theoretical approach
journal, October 2002

Effective $J = 1 / 2$ Insulating State in Ruddlesden-Popper Iridates: An $LDA + DMFT$ Study
journal, December 2013

Measurement of collective excitations in ${VO}_{2}$ by resonant inelastic x-ray scattering
journal, October 2016

Calorimetric study of the phase transition in NbO2
journal, October 1982

The metal-insulator transition of NbO ₂ : An embedded Peierls instability
journal, June 2002

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

Doping-Based Stabilization of the M2 Phase in Free-Standing VO ₂ Nanostructures at Room Temperature
journal, February 2012

Oxides Which Show a Metal-to-Insulator Transition at the Neel Temperature
journal, July 1959

Sub-100 fJ and sub-nanosecond thermally driven threshold switching in niobium oxide crosspoint nanodevices
journal, May 2012

Metal-insulator transition and lattice instability of paramagnetic $V_{2} O_{3}$
journal, May 2015

Electron spin resonance in V _1-x Cr _x O ₂
journal, July 1975

Metal-Insulator Transition in ${VO}_{2}$ : A $DFT + DMFT$ Perspective
journal, July 2016

${VO}_{2}$ : Peierls or Mott-Hubbard? A view from band theory
journal, May 1994

Electron Localization Induced by Uniaxial Stress in Pure V $O_{2}$
journal, September 1975

Electrical conductivity and thermoelectric power of niobium dioxide
journal, June 1966

Dimerization of a linear Heisenberg chain in the insulating phases of $V_{1 - x} {Cr}_{x} O_{2}$
journal, September 1974

Nature of the metal-insulator transition in $Nb O_{2}$
journal, March 2015

X-ray diffraction study of metallic V $O_{2}$
journal, July 1974

$J_{eff} = 1 / 2$ Mott-Insulating State in Rh and Ir Fluorides
journal, March 2015

Structure and magnetism in VO2 nanorods
journal, October 2007

Dynamical Singlets and Correlation-Assisted Peierls Transition in ${V O}_{2}$
journal, January 2005

Transfer of Spectral Weight and Symmetry across the Metal-Insulator Transition in ${VO}_{2}$
journal, September 2006

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

Oxide Electronics Utilizing Ultrafast Metal-Insulator Transitions
journal, August 2011

A Powder Neutron Diffraction Study of Semiconducting and Metallic Niobium Dioxide
journal, November 1994

Nonlocal Coulomb Interactions and Metal-Insulator Transition in ${T i}_{2} O_{3}$ : A Cluster $L D A + D M F T$ Approach
journal, August 2004

Electrical Properties of Semiconducting NbO ₂
journal, April 1985

A Refinement of the Structure of VO2.
journal, January 1970

Instantaneous Band Gap Collapse in Photoexcited Monoclinic ${VO}_{2}$ due to Photocarrier Doping
journal, November 2014

Band gap of epitaxial in-plane-dimerized single-phase NbO ₂ films
journal, March 2014

Electronic and optical properties of NbO2
journal, December 2014

Electrical conductivity and thermoelectric power of niobium dioxide
journal, March 1966

Computation of the correlated metal-insulator transition in vanadium dioxide from first principles
text, January 2013

Shining light on transition metal oxides: unveiling the hidden Fermi Liquid
text, January 2014

Evidence of a second-order Peierls-driven metal-insulator transition in crystalline NbO 2
journal, July 2019