Electronic structure and magnetism in Ru based perovskites

TL;DR

This paper uses band structure calculations within Stoner theory to explain the magnetic and electronic properties of Ru-based perovskites, successfully reproducing experimental behaviors without strong correlation effects.

Contribution

It demonstrates that LSDA calculations can accurately predict magnetic states and insulating behavior in Ru perovskites, highlighting the role of structural distortions and hybridization.

Findings

LSDA reproduces magnetic behavior and insulating states

Structural distortions determine magnetic differences

Strong O p - Ru d hybridization influences magnetism

Abstract

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.