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

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.

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Research Organization:: Argonne National Laboratory (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, Vol. 125, Issue 8; ISSN 0021-8979

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

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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