Magnetic structures and electronic properties of cubic-pyrochlore ruthenates from first principles

M-T Huebsch; Y Nomura; S Sakai; R Arita

doi:10.1088/1361-648X/ac513c

Magnetic structures and electronic properties of cubic-pyrochlore ruthenates from first principles

J Phys Condens Matter. 2022 Mar 3;34(19). doi: 10.1088/1361-648X/ac513c.

Authors

M-T Huebsch^{1

2}, Y Nomura¹, S Sakai¹, R Arita^{1

3}

Affiliations

¹ Center for Emergent Matter Science, RIKEN, Wako, Saitama 351-0198, Japan.
² VASP Software GmbH, Sensengasse 8/17, A-1090 Vienna, Austria.
³ University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan.

PMID: 35108691
DOI: 10.1088/1361-648X/ac513c

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.

Keywords: electronic properties; first-principles calculation; magnetic structure prediction; noncollinear magnetism; ruthenates; strongly correlated electron system.