Electronic structure and magnetism in Ru based perovskites
I. I. Mazin, D. J. Singh
Abstract
The magnetic properties of (Ca,Sr)RuO3 and Sr2YRuO6 are studied within the context of band structure based Stoner theory. LSDA calculations without recourse to strong correlation effects yield the correct magnetic behavior and order in all cases. Insulating character of Sr2YRuO6 is reproduced. The different magnetic states of SrRuO3 and CaRuO3 are shown to be due to the different structural distortions. CaRuO3 is found to be on the verge of a ferromagnetic instability. O p states hybridize strongly with Ru d states in all three compounds, and O, through this hybridization plays an unusually large role in the magnetic properties. Transport properties of CaRuO3 and SrRuO3 are analyzed using the calculated Fermiology. Unusually large magnon and paramagnon couplings are found, which are consistent with reported measurements of the low temperature specific heat and the resistivity coefficient. We also demonstrate how the calculated band structures can be understood in terms of a nearest neighbor tight binding model.
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