TY - JOUR
T1 - Structural effects on the spin-state transition in epitaxially strained LaCoO3 films
AU - Rondinelli, James M.
AU - Spaldin, Nicola A.
PY - 2009/2/11
Y1 - 2009/2/11
N2 - Using 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 nonzero 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.
AB - Using 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 nonzero 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.
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U2 - 10.1103/PhysRevB.79.054409
DO - 10.1103/PhysRevB.79.054409
M3 - Article
AN - SCOPUS:62549141831
VL - 79
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 1098-0121
IS - 5
M1 - 054409
ER -