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Insulating state and the importance of the spin-orbit coupling in CaCoRhO
We have carried out a comparative theoretical study of the electronic
structure of the novel one-dimensional CaCoRhO and CaFeRhO
systems. The insulating antiferromagnetic state for the CaFeRhO can be
well explained by band structure calculations with the closed shell high-spin
(Fe) and low-spin (Rh) configurations. We
found for the CaCoRhO that the Co has a strong tendency to be
(Co) rather than (Co), 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 CaCoRhO is substantial, i.e. significantly larger than 1
per formula unit. Moreover, we propose a model for the contrasting
intra-chain magnetism in both materials.Comment: 7 pages, 4 figures, and 1 tabl
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