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-t_2g 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.

利用密度泛函理论（DFT）研究了金红石VO ₂的电子，磁性和结构性质。在高温四方结构（I4 ₂ / mnm）中，VO ₂是非磁性金属。所有的V- t _2g态都被单个V 3 d电子部分占据，这负责VO ₂的金属行为。金红石VO ₂的电子和磁性随现场库仑相互作用U的应用而显着变化。系统在U  = 1 eV处经历了从非磁性金属到铁磁性金属相的第一步过渡。最终，VO₂在U  = 2 eV时遇到金属到半金属的过渡，从而在半金属相中保持铁磁性。根据这项研究，由于U的应用，由电子相关性引起的V-3 d电子的极化是VO _2中金属向半金属过渡的原因。p - d杂化以及V和O原子的反铁磁耦合的共同作用是半金属VO ₂的铁磁性。然而，在从金属到半金属的过渡过程中观察到了微不足道的结构变形。