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Updated: Oct 4, 2025
The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
Published on: April 10, 2015
Magnetic structures and electronic properties of cubic-pyrochlore ruthenates from first principles
M-T Huebsch1,2, Y Nomura1, S Sakai1
1Center for Emergent Matter Science, RIKEN, Wako, Saitama 351-0198, Japan.
Abstract:
The magnetic ground states ofR2Ru2O7andA2Ru2O7withR= Pr, Gd, Ho, and Er, as well asA= Ca, Cd are predicted devising a combination of the cluster-multipole (CMP) theory and spin-density-functional theory (SDFT). The strong electronic correlation effects are estimated by the constrained-random-phase approximation (cRPA) and taken into account within the dynamical-mean-field theory (DMFT). The target compounds feature d-orbital magnetism on Ru4+and Ru5+ions forRandA, respectively, as well as f-orbital magnetism on theRsite, which leads to an intriguing interplay of magnetic interactions in a strongly correlated system. We find CMP + SDFT is capable of describing the magnetic ground states in these compounds. The cRPA captures a difference in the screening strength betweenR2Ru2O7andA2Ru2O7compounds, which leads to a qualitative and quantitative understanding of the electronic properties within DMFT.
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