Abstract
The magnetic and electronic properties of postperovskite CaRuO3 are investigated by performing the first-principles calculation based on generalized gradient approximation plus parameter U method. A Mott–Hubbard insulating ground state with low spin Ru4+ is found, and the A-type antiferromagnetic (AFM) spin ordering is preferred. Ru4+ ions exhibit the spatially anisotropic exchange with the exchange in a-b plane weaker than that along c direction. The large Jahn–Teller distortion lowers the energy of dz2 orbital, leading to the stabilization of low spin Ru4+ and ferromagnetic (FM) orbital ordering. The transitions of metal-insulator and FM-AFM-FM depend on the Hubbard parameter U.
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