Cooperative effects of strain and electron correlation in epitaxial VO2 and NbO2

Lee, Wei -Cheng; Wahila, Matthew J.; Mukherjee, Shantanu; Singh, Christopher N.; Eustance, Tyler; Regoutz, Anna; Paik, H.; Boschker, Jos E.; Rodolakis, Fanny; Lee, Tien -Lin; Schlom, D. G.; Piper, Louis F. J.

doi:10.1063/1.5052636

Title: Cooperative effects of strain and electron correlation in epitaxial VO₂ and NbO₂

Abstract

Here, we investigate the electronic structure of the epitaxial VO₂ films in the rutile phase using the density functional theory combined with the slave spin method (DFT+SS). In DFT-SS, the multiorbital Hubbard interactions are added to a DFT-fit tight-binding model, and we employ the slave-spin method to treat the electron correlation. We find that while stretching the system along the rutile c-axis results in a band structure favoring an anisotropic orbital fillings, the electron correlation favors an equal electron filling among t_{2_g} orbitals. These two distinct effects cooperatively induce interesting orbital-dependent redistributions of the electron occupations and the spectral weights, which pushes the strained VO₂ toward an orbital selective Mott transition (OSMT). The simulated single-particle spectral functions are directly compared to V L-edge resonant X-ray photoemission spectroscopy of epitaxial 10 nm VO₂/TiO₂ (001) and (100) strain orientations. Excellent agreement is observed between the simulations and experimental data regarding the strain-induced evolution of the lower Hubbard band. Simulations of rutile NbO₂ under similar strain conditions as VO₂ are performed, and we predict that OSMT will not occur in rutile NbO₂. Our results indicates that the electron correlation in VO₂ is important and can be modulated even in the rutile phase beforemore » the Peierls instability sets in.« less

Authors:

Lee, Wei -Cheng ^[1];

^[1]; Mukherjee, Shantanu ^[2];

^[1]; Eustance, Tyler ^[1];

^[3];

^[4];

^[5];

^[6]; Lee, Tien -Lin ^[7]; Schlom, D. G. ^[4];

^[1]

Binghamton Univ., Binghamton, NY (United States)
Indian Institute of Technology Chennai (India)
Imperial College London, London (United Kingdom)
Cornell Univ., Ithaca, NY (United States)
Leibniz-Institut fur Kristallzuchtung, Berlin (Germany)
Argonne National Lab. (ANL), Argonne, IL (United States)
Diamond Light Source, Didcot (United Kingdom)

Publication Date:: 2019-02-20

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Org.:: Air Force Research Laboratory (AFRL), Air Force Office of Scientific Research (AFOSR); National Science Foundation (NSF); USDOE

OSTI Identifier:: 1495377

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 125; Journal Issue: 8; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Lee, Wei -Cheng, Wahila, Matthew J., Mukherjee, Shantanu, Singh, Christopher N., Eustance, Tyler, Regoutz, Anna, Paik, H., Boschker, Jos E., Rodolakis, Fanny, Lee, Tien -Lin, Schlom, D. G., and Piper, Louis F. J. Cooperative effects of strain and electron correlation in epitaxial VO2 and NbO2.  United States: N. p., 2019. 
Web.  doi:10.1063/1.5052636.

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                    Lee, Wei -Cheng, Wahila, Matthew J., Mukherjee, Shantanu, Singh, Christopher N., Eustance, Tyler, Regoutz, Anna, Paik, H., Boschker, Jos E., Rodolakis, Fanny, Lee, Tien -Lin, Schlom, D. G., & Piper, Louis F. J. Cooperative effects of strain and electron correlation in epitaxial VO2 and NbO2.  United States.  https://doi.org/10.1063/1.5052636

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                    Lee, Wei -Cheng, Wahila, Matthew J., Mukherjee, Shantanu, Singh, Christopher N., Eustance, Tyler, Regoutz, Anna, Paik, H., Boschker, Jos E., Rodolakis, Fanny, Lee, Tien -Lin, Schlom, D. G., and Piper, Louis F. J. Wed .  
"Cooperative effects of strain and electron correlation in epitaxial VO2 and NbO2".  United States.  https://doi.org/10.1063/1.5052636.  https://www.osti.gov/servlets/purl/1495377.

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@article{osti_1495377,

  title        = {Cooperative effects of strain and electron correlation in epitaxial VO2 and NbO2},

  author       = {Lee, Wei -Cheng and Wahila, Matthew J. and Mukherjee, Shantanu and Singh, Christopher N. and Eustance, Tyler and Regoutz, Anna and Paik, H. and Boschker, Jos E. and Rodolakis, Fanny and Lee, Tien -Lin and Schlom, D. G. and Piper, Louis F. J.},

  abstractNote = {Here, we investigate the electronic structure of the epitaxial VO2 films in the rutile phase using the density functional theory combined with the slave spin method (DFT+SS). In DFT-SS, the multiorbital Hubbard interactions are added to a DFT-fit tight-binding model, and we employ the slave-spin method to treat the electron correlation. We find that while stretching the system along the rutile c-axis results in a band structure favoring an anisotropic orbital fillings, the electron correlation favors an equal electron filling among t2g orbitals. These two distinct effects cooperatively induce interesting orbital-dependent redistributions of the electron occupations and the spectral weights, which pushes the strained VO2 toward an orbital selective Mott transition (OSMT). The simulated single-particle spectral functions are directly compared to V L-edge resonant X-ray photoemission spectroscopy of epitaxial 10 nm VO2/TiO2 (001) and (100) strain orientations. Excellent agreement is observed between the simulations and experimental data regarding the strain-induced evolution of the lower Hubbard band. Simulations of rutile NbO2 under similar strain conditions as VO2 are performed, and we predict that OSMT will not occur in rutile NbO2. Our results indicates that the electron correlation in VO2 is important and can be modulated even in the rutile phase before the Peierls instability sets in.},

  doi          = {10.1063/1.5052636},

  journal      = {Journal of Applied Physics},

  number       = 8,

  volume       = 125,

  place        = {United States},

  year         = {2019},

  month        = {2}

}

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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.
Physical Review Materials, Vol. 3, Issue 7
DOI: 10.1103/physrevmaterials.3.074602

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Title: Cooperative effects of strain and electron correlation in epitaxial VO2 and NbO2

Abstract

Citation Formats

Mott transition in multiorbital models for iron pnictides journal, December 2011

Stability of the M2 phase of vanadium dioxide induced by coherent epitaxial strain journal, August 2016

Orbital-Selective Mott Transitions in the Degenerate Hubbard Model journal, May 2004

Mott Transitions in Multiorbital Systems journal, November 2003

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

La 2 O 3 Fe 2 Se 2 : A Mott insulator on the brink of orbital-selective metallization journal, February 2015

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions journal, August 2014

U ( 1 ) slave-spin theory and its application to Mott transition in a multiorbital model for iron pnictides journal, August 2012

Transport properties of ultra-thin VO 2 films on (001) TiO 2 grown by reactive molecular-beam epitaxy journal, October 2015

Photoemission evidence for a Mott-Hubbard metal-insulator transition in VO 2 journal, August 2008

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

Metal-insulator transitions journal, October 1998

X-Ray Spectroscopy of Ultra-Thin Oxide/Oxide Heteroepitaxial Films: A Case Study of Single-Nanometer VO2/TiO2 journal, August 2015

Electronic correlations in Hund metals journal, August 2015

Effects of strain on the electronic structure of VO 2 journal, March 2010

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

Orbital-Selective Mott Phase in Multiorbital Models for Alkaline Iron Selenides K 1 − x Fe 2 − y Se 2 journal, April 2013

Hund’s coupling and its key role in tuning multiorbital correlations journal, May 2011

Antiferromagnetism in the Hubbard model using a cluster slave-spin method journal, September 2017

Tuning a strain-induced orbital selective Mott transition in epitaxial VO 2 journal, June 2016

Nature of the Metal Insulator Transition in Ultrathin Epitaxial Vanadium Dioxide journal, September 2013

Photoemission evidence for crossover from Peierls-like to Mott-like transition in highly strained VO 2 journal, November 2012

Metal-insulator transition in vanadium dioxide journal, June 1975

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

Solid state calculations using WIEN2k journal, October 2003

Orbital-Selective Mott Transition out of Band Degeneracy Lifting journal, March 2009

Orbital-dependent phase control in Ca 2 − x Sr x RuO 4 ( 0 <~ x <~ 0 . 5 ) journal, January 2004

Orbital-selective Mott phase in multiorbital models for iron pnictides and chalcogenides journal, September 2017

Orbital-Assisted Metal-Insulator Transition in VO 2 journal, November 2005

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

The two components of the crystallographic transition in VO2 journal, November 1971

Orbital-selective Mott transition in multiband systems: Slave-spin representation and dynamical mean-field theory journal, November 2005

Spectral weight transfer in multiorbital Mott systems journal, September 2011

Slave spins away from half filling: Cluster mean-field theory of the Hubbard and extended Hubbard models journal, January 2010

Colloquium : Identifying the propagating charge modes in doped Mott insulators journal, May 2010

Single Mott transition in the multiorbital Hubbard model journal, October 2004

Metal-insulator transitions journal, June 1991

U(1) Slave-spin theory and its application to Mott transition in a multi-orbital model for iron pnictides text, January 2012

Photoemission evidence for crossover from Peierls-like to Mott-like transition in highly strained VO$_2$ text, January 2012

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

Strong correlations and the search for high-Tc superconductivity in chromium pnictides and chalcogenides text, January 2016

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

Title: Cooperative effects of strain and electron correlation in epitaxial VO₂ and NbO₂

Mott transition in multiorbital models for iron pnictides
journal, December 2011

Stability of the M2 phase of vanadium dioxide induced by coherent epitaxial strain
journal, August 2016

Orbital-Selective Mott Transitions in the Degenerate Hubbard Model
journal, May 2004

Mott Transitions in Multiorbital Systems
journal, November 2003

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

$La_{2} O_{3} Fe_{2} Se_{2}$ : A Mott insulator on the brink of orbital-selective metallization
journal, February 2015

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
journal, August 2014

$U (1)$ slave-spin theory and its application to Mott transition in a multiorbital model for iron pnictides
journal, August 2012

Transport properties of ultra-thin VO ₂ films on (001) TiO ₂ grown by reactive molecular-beam epitaxy
journal, October 2015

Photoemission evidence for a Mott-Hubbard metal-insulator transition in ${VO}_{2}$
journal, August 2008

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

Metal-insulator transitions
journal, October 1998

X-Ray Spectroscopy of Ultra-Thin Oxide/Oxide Heteroepitaxial Films: A Case Study of Single-Nanometer VO2/TiO2
journal, August 2015

Electronic correlations in Hund metals
journal, August 2015

Effects of strain on the electronic structure of ${VO}_{2}$
journal, March 2010

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

Orbital-Selective Mott Phase in Multiorbital Models for Alkaline Iron Selenides $K_{1 - x} {Fe}_{2 - y} {Se}_{2}$
journal, April 2013

Hund’s coupling and its key role in tuning multiorbital correlations
journal, May 2011

Antiferromagnetism in the Hubbard model using a cluster slave-spin method
journal, September 2017

Tuning a strain-induced orbital selective Mott transition in epitaxial ${VO}_{2}$
journal, June 2016

Nature of the Metal Insulator Transition in Ultrathin Epitaxial Vanadium Dioxide
journal, September 2013

Photoemission evidence for crossover from Peierls-like to Mott-like transition in highly strained VO $_{2}$
journal, November 2012

Metal-insulator transition in vanadium dioxide
journal, June 1975

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

Solid state calculations using WIEN2k
journal, October 2003

Orbital-Selective Mott Transition out of Band Degeneracy Lifting
journal, March 2009

Orbital-dependent phase control in ${Ca}_{2 - x} {Sr}_{x} {RuO}_{4}$ $(0 <~ x <~ 0.5)$
journal, January 2004

Orbital-selective Mott phase in multiorbital models for iron pnictides and chalcogenides
journal, September 2017

Orbital-Assisted Metal-Insulator Transition in ${VO}_{2}$
journal, November 2005

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

The two components of the crystallographic transition in VO2
journal, November 1971

Orbital-selective Mott transition in multiband systems: Slave-spin representation and dynamical mean-field theory
journal, November 2005

Spectral weight transfer in multiorbital Mott systems
journal, September 2011

Slave spins away from half filling: Cluster mean-field theory of the Hubbard and extended Hubbard models
journal, January 2010

Colloquium : Identifying the propagating charge modes in doped Mott insulators
journal, May 2010

Single Mott transition in the multiorbital Hubbard model
journal, October 2004

Metal-insulator transitions
journal, June 1991

U(1) Slave-spin theory and its application to Mott transition in a multi-orbital model for iron pnictides
text, January 2012

Photoemission evidence for crossover from Peierls-like to Mott-like transition in highly strained VO$_2$
text, January 2012

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

Strong correlations and the search for high-Tc superconductivity in chromium pnictides and chalcogenides
text, January 2016

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