The electronic and magnetic properties of rutile ruthenium dioxide (RuO₂) are extensively investigated by employing density functional theory. The material RuO₂ is observed as a nonmagnetic metal. The sharing of a single Ru 4d electron by the d_yz/xz orbitals is responsible for the metallicity of RuO₂. The ground-state properties of this material change significantly upon the application of on-site Coulomb interaction U. RuO₂ preserves its nonmagnetic metallic character up to U=3 eV. Nevertheless, RuO₂ encounters a first step transition from nonmagnetic metal to a ferromagnetic metal (FM) at U=4 eV. The present system remains in its FM phase till U=5 eV. It exhibits a second step transition from the FM to a half-metallic ferromagnetic phase at U=6 eV. Eventually, RuO₂ encounters metal-insulator transition (MIT) at U=7 eV with a band gap of E_g ∼0.3 eV upholding ferromagnetism. It is revealed that the spin polarization arising from the strong dynamical electron correlation due to the application of U is responsible for the metal to half-metal and MIT in RuO₂.

采用密度泛函理论广泛研究了金红石二氧化钌 (RuO ₂ )的电子和磁特性。材料RuO ₂被观察为非磁性金属。d _yz/xz轨道共享单个Ru 4d 电子是RuO ₂金属丰度的原因。这种材料的基态性质在应用现场库仑相互作用 U 后发生了显着变化。RuO ₂保持其非磁性金属特性高达 U=3 eV。尽管如此，RuO ₂在 U=4 eV 时遇到从非磁性金属到铁磁性金属 (FM) 的第一步转变。本系统保持在其 FM 阶段，直到 U=5 eV。它表现出从 FM 到 U=6 eV 的半金属铁磁相的第二步跃迁。最终，RuO ₂在 U=7 eV 处遇到金属-绝缘体跃迁（MIT），带隙为 E _g ∼0.3 eV，保持铁磁性。结果表明，由于U的应用而产生的强动态电子关联引起的自旋极化是RuO _{2 中}金属到半金属和MIT的原因。