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AbstractAbstract
[en] Vanadium dioxide is a nonmagnetic metal in high temperature rutile phase and undergoes metal-insulator transition (MIT) upon the application of Coulomb interaction U = 5 eV. The insulating phase is ferromagnetic. By employing first principle electronic structure calculations implemented in the density functional theory, it has been found in the LDA approximations that dxy, dyz and dx2-y2 states are almost degenerate and responsible for non opening of a gap in the close vicinity of Fermi level (EF). In the LDA+U approximations, strong Coulomb interactions play crucial role in the MIT of VO2 in the high temperature rutile phase. Application of Coulomb interactions increases orbital polarizations and hence static electron correlations for which dx2-y2 state becomes completely occupied and shifted below EF whereas, dyz and dxz states become empty and shifted above EF resulting opening of a band gap near EF. The hybridizations between occupied V - 3dx2-y2 and O-2p orbitals are responsible for observed ferromagnetic behavior of VO2 in the insulating phase. (author)
Record Type
Journal Article
Journal
Indian Journal of Pure and Applied Physics; ISSN 0019-5596;
; v. 55(11); p. 821-825

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