TY - JOUR
T1 - Magnetic structures and electronic properties of cubic-pyrochlore ruthenates from first principles
AU - Huebsch, M. T.
AU - Nomura, Y.
AU - Sakai, S.
AU - Arita, R.
N1 - Funding Information:
We thank Yoshinori Tokura, Kentaro Ueda, and Ryoma Kaneko for directing our attention to these materials and for valuable discussions. This work was supported by JSPS KAKENHI (Grant Nos. JP19H02594 19H05825, 21H04437, 21H04990, 20K14423, and 21H01041) and ‘Program for Promoting Researches on the Supercomputer Fugaku’ (project ID: hp210163) from MEXT.
Publisher Copyright:
© 2022 IOP Publishing Ltd.
PY - 2022/5/11
Y1 - 2022/5/11
N2 - The magnetic ground states of R 2Ru2O7 and A 2Ru2O7 with R = Pr, Gd, Ho, and Er, as well as A = 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 for R and A, respectively, as well as f-orbital magnetism on the R site, 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 between R 2Ru2O7 and A 2Ru2O7 compounds, which leads to a qualitative and quantitative understanding of the electronic properties within DMFT.
AB - The magnetic ground states of R 2Ru2O7 and A 2Ru2O7 with R = Pr, Gd, Ho, and Er, as well as A = 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 for R and A, respectively, as well as f-orbital magnetism on the R site, 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 between R 2Ru2O7 and A 2Ru2O7 compounds, which leads to a qualitative and quantitative understanding of the electronic properties within DMFT.
KW - electronic properties
KW - first-principles calculation
KW - magnetic structure prediction
KW - noncollinear magnetism
KW - ruthenates
KW - strongly correlated electron system
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U2 - 10.1088/1361-648X/ac513c
DO - 10.1088/1361-648X/ac513c
M3 - Article
C2 - 35108691
AN - SCOPUS:85126072745
SN - 0953-8984
VL - 34
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
IS - 19
M1 - 194003
ER -