Structural effects on the spin-state transition in epitaxially strained LaCoO$_3$ films

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dc.creatorRondinelli, James M.
dc.creatorSpaldin, Nicola A.
dc.date2008-08-15
dc.date2008-12-23
dc.date.accessioned2026-07-07T12:42:38Z
dc.date.available2026-07-07T12:42:38Z
dc.descriptionUsing density functional theory within the LSDA + U method, we investigate the effect of strain on the spin state and magnetic ordering in perovskite lanthanum cobaltite, LaCoO3. We show that, while strain-induced changes in lattice parameters are insufficient to stabilize a non-zero spin state, additional heteroepitaxial symmetry constraints -- in particular the suppression of octahedral rotations -- stabilize a ferromagnetic intermediate-spin state. By comparing with experimental data for the bulk material, we calculate an upper bound on the Hubbard U value, and describe the role that the on-site Coulomb interaction plays in determining the spin-state configuration.
dc.descriptionRevTeX: 8 pages, 5 figures, expanded discussion and added Figure 5
dc.identifierhttps://arxiv.org/abs/0808.2075
dc.identifierhttp://arxiv.org/abs/0808.2075
dc.identifierPhys. Rev. B. 79, 054409 (2009)
dc.identifierdoi:10.1103/PhysRevB.79.054409
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/220142
dc.subjectMaterials Science
dc.titleStructural effects on the spin-state transition in epitaxially strained LaCoO$_3$ films
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