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A DFT Study of the Electronic, Magnetic and Structural Properties of Rutile VO2

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Proceedings of the National Academy of Sciences, India Section A: Physical Sciences Aims and scope Submit manuscript

Abstract

The electronic, magnetic and structural properties of rutile VO2 are investigated by employing density functional theory (DFT). In the high-temperature tetragonal structure (I42/mnm), VO2 is a nonmagnetic metal. All the V-t2g states are partially occupied by the single V 3d electron, which is responsible for the metallic behavior of VO2. The electronic and magnetic properties of rutile VO2 change significantly upon the application of on-site Coulomb interaction U. The system undergoes a first step transition from nonmagnetic metal to a ferromagnetic metallic phase at U = 1 eV. Eventually, VO2 encounters a metal to half-metal transition for U = 2 eV, preserving ferromagnetism in the half-metallic phase. From this study, the polarization of V-3d electrons arising from the electron correlation due to the application of U is accounted for metal to half-metal transition in VO2. The combined effect of p–d hybridizations and the anti-ferromagnetic coupling of V and O atoms is responsible for the ferromagnetism of half-metallic VO2. Nevertheless, an insignificant structural distortion is observed across the metal to half-metal transition.

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  1. Department of Physics, Barasat Government College, 10 K.N.C. Road, Kolkata, 700124, India

    Sarajit Biswas

  2. Department of Physics, West Bengal State University, Kolkata, 700126, India

    Sarajit Biswas

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Biswas, S. A DFT Study of the Electronic, Magnetic and Structural Properties of Rutile VO2. Proc. Natl. Acad. Sci., India, Sect. A Phys. Sci. 92, 117–128 (2022). https://doi.org/10.1007/s40010-021-00731-2

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  • DOI: https://doi.org/10.1007/s40010-021-00731-2

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