Abstract
The electronic and magnetic properties of Ru-doped tetragonal CrO2 have been investigated by employing density functional theory (DFT). The host material encounters half-metal to metal transition at 50% Ru substitution for Cr. The Ru addition increases the electrical conductivity by adding free electrons into the minority spin channel near EF. The doped material Cr0.5Ru0.5O2 exhibits ferrimagnetic behaviour with a saturation magnetic moment of 0.8μB. Eventually, Cr0.5Ru0.5O2 encounters metal–insulator transition (MIT) at U = 6 eV showing ferromagnetism. It is revealed for the first time that the segregation of electron from Ru-4dt2g to Cr-3dt2g orbital induces Cr3+–Ru5+ charge ordering, which triggers MIT in Cr0.5Ru0.5O2 that is accompanied by weak static but strong dynamical electron correlation effect arising from on-site Coulomb interaction U = 6 eV. Additionally, strong Hund’s coupling between localized Cr-t2g and Ru-dxy orbitals is responsible for the ferromagnetic behaviour of Cr0.5Ru0.5O2.
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