Physics – Condensed Matter – Materials Science
Scientific paper
1997-02-19
Phys. Rev. 1997, B56, 2556
Physics
Condensed Matter
Materials Science
18 pages (10pt) RevTeX, 10 embedded postscript figures. The final (published) version of the text
Scientific paper
10.1103/PhysRevB.56.2556
The magnetic properties of (Ca,Sr)RuO_3 and Sr_2YRuO_6 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 Sr_2YRuO_6 is reproduced. The different magnetic states of SrRuO_3 and CaRuO_3 are shown to be due to the different structural distortions. CaRuO_3 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 CaRuO_3 and SrRuO_3 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.
Mazin Igor I.
Singh David J.
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