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We investigate the electronic structure of the epitaxial VO$_2$ films in therutile phase using the density functional theory combined with the slave spinmethod (DFT+SS). In DFT-SS, the multiorbital Hubbard interactions are added toa DFT-fit tight-binding model, and we employ the slave-spin method to treat theelectron 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 $t_{2g}$orbitals. These two distinct effects cooperatively induce interestingorbital-dependent redistributions of the electron occupations and the spectralweights, which pushes the strained VO$_2$ toward an orbital selective Motttransition (OSMT). The simulated single-particle spectral functions aredirectly compared to V L-edge resonant X-ray photoemission spectroscopy ofepitaxial 10 nm VO$_2$/TiO$_2$ (001) and (100) strain orientations. Excellentagreement is observed between the simulations and experimental data regardingthe strain-induced evolution of the lower Hubbard band. Simulations of rutileNbO$_2$ under similar strain conditions as VO$_2$ are performed, and we predictthat OSMT will not occur in rutile NbO$_2$. Our results indicates that theelectron correlation in VO$_2$ is important and can be modulated even in therutile phase before the Peierls instability sets in.

Cooperative Effects of Strain and Electron Correlation in Epitaxial VO2 and NbO2