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

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

Journal Article · Wed Feb 20 00:00:00 EST 2019 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.5052636· OSTI ID:1495377

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)

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 before the Peierls instability sets in.

View Accepted Manuscript (DOE)

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

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

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1495377

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 8 Vol. 125; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (48)

Orbital-Assisted Metal-Insulator Transition in VO 2 Haverkort, M. W.; Hu, Z.; Tanaka, A. Physical Review Letters, Vol. 95, Issue 19 https://doi.org/10.1103/physrevlett.95.196404	journal	November 2005
Transfer of Spectral Weight and Symmetry across the Metal-Insulator Transition in VO 2 Koethe, T. C.; Hu, Z.; Haverkort, M. W. Physical Review Letters, Vol. 97, Issue 11 https://doi.org/10.1103/physrevlett.97.116402	journal	September 2006
The metal-insulator transitions of VO2: A band theoretical approach Eyert, V. Annalen der Physik, Vol. 11, Issue 9 https://doi.org/10.1002/1521-3889(200210)11:9%3C650::AID-ANDP650%3E3.0.CO;2-K	journal	October 2002
Metal-insulator transitions Paesler, Michael Journal of Non-Crystalline Solids, Vol. 130, Issue 1 https://doi.org/10.1016/0022-3093(91)90162-y	journal	June 1991
The two components of the crystallographic transition in VO2 Goodenough, John B. Journal of Solid State Chemistry, Vol. 3, Issue 4 https://doi.org/10.1016/0022-4596(71)90091-0	journal	November 1971
Solid state calculations using WIEN2k Schwarz, Karlheinz; Blaha, Peter Computational Materials Science, Vol. 28, Issue 2 https://doi.org/10.1016/S0927-0256(03)00112-5	journal	October 2003
An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions Mostofi, Arash A.; Yates, Jonathan R.; Pizzi, Giovanni Computer Physics Communications, Vol. 185, Issue 8 https://doi.org/10.1016/j.cpc.2014.05.003	journal	August 2014
Nature of the Metal Insulator Transition in Ultrathin Epitaxial Vanadium Dioxide Quackenbush, N. F.; Tashman, J. W.; Mundy, J. A. Nano Letters, Vol. 13, Issue 10 https://doi.org/10.1021/nl402716d	journal	September 2013
Transport properties of ultra-thin VO ₂ films on (001) TiO ₂ grown by reactive molecular-beam epitaxy Paik, Hanjong; Moyer, Jarrett A.; Spila, Timothy Applied Physics Letters, Vol. 107, Issue 16 https://doi.org/10.1063/1.4932123	journal	October 2015
Metal-insulator transition in vanadium dioxide Zylbersztejn, A.; Mott, N. F. Physical Review B, Vol. 11, Issue 11, p. 4383-4395 https://doi.org/10.1103/PhysRevB.11.4383	journal	June 1975
Orbital-dependent phase control in Ca 2 − x Sr x RuO 4 ( 0 <~ x <~ 0 . 5 ) Fang, Zhong; Nagaosa, Naoto; Terakura, Kiyoyuki Physical Review B, Vol. 69, Issue 4 https://doi.org/10.1103/PhysRevB.69.045116	journal	January 2004
Single Mott transition in the multiorbital Hubbard model Liebsch, A. Physical Review B, Vol. 70, Issue 16 https://doi.org/10.1103/PhysRevB.70.165103	journal	October 2004
Orbital-selective Mott transition in multiband systems: Slave-spin representation and dynamical mean-field theory de’Medici, L.; Georges, A.; Biermann, S. Physical Review B, Vol. 72, Issue 20 https://doi.org/10.1103/PhysRevB.72.205124	journal	November 2005
Photoemission evidence for a Mott-Hubbard metal-insulator transition in VO 2 Eguchi, R.; Taguchi, M.; Matsunami, M. Physical Review B, Vol. 78, Issue 7 https://doi.org/10.1103/PhysRevB.78.075115	journal	August 2008
Slave spins away from half filling: Cluster mean-field theory of the Hubbard and extended Hubbard models Hassan, S. R.; de’ Medici, L. Physical Review B, Vol. 81, Issue 3 https://doi.org/10.1103/PhysRevB.81.035106	journal	January 2010
Effects of strain on the electronic structure of VO 2 Lazarovits, Bence; Kim, Kyoo; Haule, Kristjan Physical Review B, Vol. 81, Issue 11 https://doi.org/10.1103/PhysRevB.81.115117	journal	March 2010
Hund’s coupling and its key role in tuning multiorbital correlations de’ Medici, Luca Physical Review B, Vol. 83, Issue 20 https://doi.org/10.1103/PhysRevB.83.205112	journal	May 2011
Spectral weight transfer in multiorbital Mott systems Lee, Wei-Cheng; Phillips, Philip W. Physical Review B, Vol. 84, Issue 11 https://doi.org/10.1103/PhysRevB.84.115101	journal	September 2011
Mott transition in multiorbital models for iron pnictides Yu, Rong; Si, Qimiao Physical Review B, Vol. 84, Issue 23 https://doi.org/10.1103/PhysRevB.84.235115	journal	December 2011
U ( 1 ) slave-spin theory and its application to Mott transition in a multiorbital model for iron pnictides Yu, Rong; Si, Qimiao Physical Review B, Vol. 86, Issue 8 https://doi.org/10.1103/PhysRevB.86.085104	journal	August 2012
Photoemission evidence for crossover from Peierls-like to Mott-like transition in highly strained VO 2 Laverock, J.; Preston, A. R. H.; Newby, D. Physical Review B, Vol. 86, Issue 19 https://doi.org/10.1103/PhysRevB.86.195124	journal	November 2012
La 2 O 3 Fe 2 Se 2 : A Mott insulator on the brink of orbital-selective metallization Giovannetti, Gianluca; de' Medici, Luca; Aichhorn, Markus Physical Review B, Vol. 91, Issue 8 https://doi.org/10.1103/PhysRevB.91.085124	journal	February 2015
Nature of the metal-insulator transition in Nb O 2 O'Hara, Andrew; Demkov, Alexander A. Physical Review B, Vol. 91, Issue 9 https://doi.org/10.1103/PhysRevB.91.094305	journal	March 2015
Electronic correlations in Hund metals Fanfarillo, L.; Bascones, E. Physical Review B, Vol. 92, Issue 7 https://doi.org/10.1103/PhysRevB.92.075136	journal	August 2015
Tuning a strain-induced orbital selective Mott transition in epitaxial VO 2 Mukherjee, Shantanu; Quackenbush, N. F.; Paik, H. Physical Review B, Vol. 93, Issue 24 https://doi.org/10.1103/PhysRevB.93.241110	journal	June 2016
Stability of the M2 phase of vanadium dioxide induced by coherent epitaxial strain Quackenbush, N. F.; Paik, H.; Wahila, M. J. Physical Review B, Vol. 94, Issue 8 https://doi.org/10.1103/PhysRevB.94.085105	journal	August 2016
Strong correlations and the search for high- T c superconductivity in chromium pnictides and chalcogenides Pizarro, J. M.; Calderón, M. J.; Liu, J. Physical Review B, Vol. 95, Issue 7 https://doi.org/10.1103/PhysRevB.95.075115	journal	February 2017
Antiferromagnetism in the Hubbard model using a cluster slave-spin method Lee, Wei-Cheng; Lee, Ting-Kuo Physical Review B, Vol. 96, Issue 11 https://doi.org/10.1103/PhysRevB.96.115114	journal	September 2017
Orbital-selective Mott phase in multiorbital models for iron pnictides and chalcogenides Yu, Rong; Si, Qimiao Physical Review B, Vol. 96, Issue 12 https://doi.org/10.1103/PhysRevB.96.125110	journal	September 2017
Orbital-Selective Mott Transition out of Band Degeneracy Lifting de’ Medici, Luca; Hassan, S. R.; Capone, Massimo Physical Review Letters, Vol. 102, Issue 12 https://doi.org/10.1103/PhysRevLett.102.126401	journal	March 2009
Vanadium Dioxide: A Peierls-Mott Insulator Stable against Disorder Weber, Cédric; O’Regan, David D.; Hine, Nicholas D. M. Physical Review Letters, Vol. 108, Issue 25 https://doi.org/10.1103/PhysRevLett.108.256402	journal	June 2012
Orbital-Selective Mott Phase in Multiorbital Models for Alkaline Iron Selenides K 1 − x Fe 2 − y Se 2 Yu, Rong; Si, Qimiao Physical Review Letters, Vol. 110, Issue 14 https://doi.org/10.1103/PhysRevLett.110.146402	journal	April 2013
Selective Mott Physics as a Key to Iron Superconductors de’ Medici, Luca; Giovannetti, Gianluca; Capone, Massimo Physical Review Letters, Vol. 112, Issue 17 https://doi.org/10.1103/PhysRevLett.112.177001	journal	April 2014
Computation of the Correlated Metal-Insulator Transition in Vanadium Dioxide from First Principles Zheng, Huihuo; Wagner, Lucas K. Physical Review Letters, Vol. 114, Issue 17 https://doi.org/10.1103/PhysRevLett.114.176401	journal	April 2015
Metal-Insulator Transition in VO 2 : A DFT + DMFT Perspective Brito, W. H.; Aguiar, M. C. O.; Haule, K. Physical Review Letters, Vol. 117, Issue 5 https://doi.org/10.1103/PhysRevLett.117.056402	journal	July 2016
Oxides Which Show a Metal-to-Insulator Transition at the Neel Temperature Morin, F. J. Physical Review Letters, Vol. 3, Issue 1 https://doi.org/10.1103/PhysRevLett.3.34	journal	July 1959
Mott Transitions in Multiorbital Systems Liebsch, A. Physical Review Letters, Vol. 91, Issue 22 https://doi.org/10.1103/PhysRevLett.91.226401	journal	November 2003
Orbital-Selective Mott Transitions in the Degenerate Hubbard Model Koga, Akihisa; Kawakami, Norio; Rice, T. M. Physical Review Letters, Vol. 92, Issue 21 https://doi.org/10.1103/PhysRevLett.92.216402	journal	May 2004
Dynamical Singlets and Correlation-Assisted Peierls Transition in V O 2 Biermann, S.; Poteryaev, A.; Lichtenstein, A. I. Physical Review Letters, Vol. 94, Issue 2 https://doi.org/10.1103/PhysRevLett.94.026404	journal	January 2005
Orbital-Assisted Metal-Insulator Transition in VO 2 Haverkort, M. W.; Hu, Z.; Tanaka, A. Physical Review Letters, Vol. 95, Issue 19 https://doi.org/10.1103/PhysRevLett.95.196404	journal	November 2005
Transfer of Spectral Weight and Symmetry across the Metal-Insulator Transition in VO 2 Koethe, T. C.; Hu, Z.; Haverkort, M. W. Physical Review Letters, Vol. 97, Issue 11 https://doi.org/10.1103/PhysRevLett.97.116402	journal	September 2006
Metal-insulator transitions Imada, Masatoshi; Fujimori, Atsushi; Tokura, Yoshinori Reviews of Modern Physics, Vol. 70, Issue 4, p. 1039-1263 https://doi.org/10.1103/RevModPhys.70.1039	journal	October 1998
Colloquium : Identifying the propagating charge modes in doped Mott insulators Phillips, Philip Reviews of Modern Physics, Vol. 82, Issue 2 https://doi.org/10.1103/RevModPhys.82.1719	journal	May 2010
X-Ray Spectroscopy of Ultra-Thin Oxide/Oxide Heteroepitaxial Films: A Case Study of Single-Nanometer VO2/TiO2 Quackenbush, Nicholas; Paik, Hanjong; Woicik, Joseph Materials, Vol. 8, Issue 8 https://doi.org/10.3390/ma8085255	journal	August 2015
U(1) Slave-spin theory and its application to Mott transition in a multi-orbital model for iron pnictides Yu, Rong; Si, Qimiao arXiv https://doi.org/10.48550/arxiv.1202.6115	text	January 2012
Photoemission evidence for crossover from Peierls-like to Mott-like transition in highly strained VO$_2$ Laverock, J.; Preston, A. R. H.; Newby, D. arXiv https://doi.org/10.48550/arxiv.1211.3943	text	January 2012
Computation of the correlated metal-insulator transition in vanadium dioxide from first principles Zheng, Huihuo; Wagner, Lucas K. arXiv https://doi.org/10.48550/arxiv.1310.1066	text	January 2013
Strong correlations and the search for high-Tc superconductivity in chromium pnictides and chalcogenides Pizarro, J. M.; Calderón, M. J.; Liu, J. arXiv https://doi.org/10.48550/arxiv.1610.09560	text	January 2016

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Evidence of a second-order Peierls-driven metal-insulator transition in crystalline NbO 2 Wahila, Matthew J.; Paez, Galo; Singh, Christopher N. Physical Review Materials, Vol. 3, Issue 7 https://doi.org/10.1103/physrevmaterials.3.074602	journal	July 2019

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