1997/02/28 by I. I. Mazin, David J. Singh, D. J. Singh · 10 citations
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Condensed matter physics #Electronic structure #Magnetic and transport properties of perovskites and related materials #Magnetism #Materials science #Physics #Rare-earth and actinide compounds #cond-mat.mtrl-sci #cond-mat.str-el #cond-mat.supr-con
paper · pdf · doi:10.1103/physrevb.56.2556
published as Phys. Rev. 1997, B56, 2556 · 18 pages (10pt) RevTeX, 10 embedded postscript figures. The final (published) version of the text
arxiv created 1997/07/29 · openalex publication_date 1997/08/01 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
The magnetic properties of ruthenates with perovskite-derived structures, particularly (Ca,Sr)RuO3 and Sr2YRuO6, are studied within the context of band-structure-based Stoner theory. First principles calculations are used to demonstrate that in all cases the correct magnetic behavior and order can be obtained without recourse to strong correlation effects and that the insulating character of Sr2YRuO6 is reproduced. The different magnetic states of SrRuO3 and CaRuO3 are shown to be due to the different structural distortions in these materials, most significantly the larger rotation of the octahedra in the Ca compound. CaRuO3 is found to be on the verge of a ferromagnetic instability, leading to the expectation of giant local moments around magnetic impurities and other anomalous effects in analogy with fcc Pd metal. Oxygen 2p-derived 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. This involvement of O is responsible for the strong magnetostructural coupling that is found in the calculations. 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.