Study of Correlation Effects in the High Formal Oxidation State Compound Sr$_2$CoO$_4$

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dc.creatorLee, K. -W.
dc.creatorPickett, W. E.
dc.date2006-03-03
dc.date.accessioned2026-07-07T07:02:06Z
dc.date.available2026-07-07T07:02:06Z
dc.descriptionTwo recent reports confirm that the newly synthesized Sr$_2$CoO$_4$ (formal oxidation state Co$^{4+}$) shows a high Curie temperature (~ 250 K), but they report different moments of 1.8 $μ_B$ and 1 $μ_B$ per Co. Using both commonly used functionals in the correlated band approach (LDA+U) as well as the local density approximation (LDA),the combined effects of correlation and hybridization with O 2p states are calculated and analyzed. Sr$_2$CoO$_2$ is already ferromagnetic within LDA (M=1.95 $μ_B$). Increasing U from zero, the two LDA+U schemes affect the moment oppositely out to a critical value $U_c$=2.5 eV, at which point they transform discontinuously from different states to the same large U state. Fixing U at $U_c$, fixed spin moment calculations show similar behavior out to a minimum at 1$μ_B$ (a half metallic state), beyond which the fully-localized-limit scheme jumps to a state with energy minimum very near 2$μ_B$ very close to the LDA moment). Although the energy minima occur very near integer values of the moment/Co (1$μ_B, 2$μ_B$), the strong 3d-2p mixing and resulting 3d orbital occupations seem to preclude any meaningful S=1/2 or S=1 assignment to the Co ion.
dc.description10 pages and 10 embedded figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0603075
dc.identifierhttp://arxiv.org/abs/cond-mat/0603075
dc.identifierPhys. Rev. B 73, 174428 (2006)
dc.identifierdoi:10.1103/PhysRevB.73.174428
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/108487
dc.subjectStrongly Correlated Electrons
dc.subjectMaterials Science
dc.titleStudy of Correlation Effects in the High Formal Oxidation State Compound Sr$_2$CoO$_4$
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