Insulating state and the importance of the spin-orbit coupling in Ca$_3$CoRhO$_6$

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dc.creatorWu, Hua
dc.creatorHu, Z.
dc.creatorKhomskii, D. I.
dc.creatorTjeng, L. H.
dc.date2007-05-31
dc.date.accessioned2026-07-07T08:11:15Z
dc.date.available2026-07-07T08:11:15Z
dc.descriptionWe have carried out a comparative theoretical study of the electronic structure of the novel one-dimensional Ca$_3$CoRhO$_6$ and Ca$_3$FeRhO$_6$ systems. The insulating antiferromagnetic state for the Ca$_3$FeRhO$_6$ can be well explained by band structure calculations with the closed shell high-spin $d^5$ (Fe$^{3+}$) and low-spin $t_{2g}^{6}$ (Rh$^{3+}$) configurations. We found for the Ca$_3$CoRhO$_6$ that the Co has a strong tendency to be $d^7$ (Co$^{2+}$) rather than $d^6$ (Co$^{3+}$), and that there is an orbital degeneracy in the local Co electronic structure. We argue that it is the spin-orbit coupling which will lift this degeneracy thereby enabling local spin density approximation + Hubbard U (LSDA+U) band structure calculations to generate the band gap. We predict that the orbital contribution to the magnetic moment in Ca$_3$CoRhO$_6$ is substantial, i.e. significantly larger than 1 $μ_B$ per formula unit. Moreover, we propose a model for the contrasting intra-chain magnetism in both materials.
dc.description7 pages, 4 figures, and 1 table
dc.identifierhttps://arxiv.org/abs/0705.4538
dc.identifierhttp://arxiv.org/abs/0705.4538
dc.identifierPhys. Rev. B 75, 245118 (2007)
dc.identifierdoi:10.1103/PhysRevB.75.245118
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/132063
dc.subjectStrongly Correlated Electrons
dc.titleInsulating state and the importance of the spin-orbit coupling in Ca$_3$CoRhO$_6$
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