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

Abstract

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 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.

RevTeX: 8 pages, 5 figures, expanded discussion and added Figure 5

References in corpus (18)

• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Magnetic effects at the interface between nonmagnetic oxides
• The spin state transition in LaCoO${}_3$; revising a revision
• Structural phenomena associated with the spin-state transition in LaCoO3
• First principles study of the multiferroics BiFeO${}_3$, Bi${}_2$FeCrO${}_6$, and BiCrO${}_3$: Structure, polarization, and magnetic ordering temperature
• Charge order in Magnetite. An LDA+$U$ study
• Evidence for orbital ordering in LaCoO3
• Spin-state transition in LaCoO3: direct neutron spectroscopic evidence of excited magnetic states
• High-spin to low-spin and orbital polarization transitions in multiorbital Mott systems
• Temperature and pressure-induced spin-state transitions in LaCoO3
• Interplay between orbital ordering and lattice distortions in LaMnO3, YVO3, and YTiO3
• Nano-magnetic droplets and implications to orbital ordering in La1-xSrxCoO3
• Orbital order in ZnV${}_2$O${}_4$
• Suppression of the ferromagnetic state in LaCoO3 films by rhombohedral distortion
• Suppression of spin-state transition in epitaxially strained LaCoO_{3}
• Tri-layer superlattices: A route to magnetoelectric multiferroics?
• Insulating state and the importance of the spin-orbit coupling in Ca${}_3$CoRhO${}_6$
• Investigation of unoccupied electronic states of LaCoO${}_3$ and PrCoO${}_3$ using inverse photoemission spectroscopy and GGA + $U$ calculations

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• Soft x-ray magnetic circular dichroism of LaCoO${}_3$, La${}_{0.7}$Ce${}_{0.3}$CoO${}_3$, and La${}_{0.7}$Sr${}_{0.3}$CoO${}_3$ films: Evidence for Co valency-dependent magnetism and magnetic anisotropy
• Reversible strain effect on the magnetization of LaCoO3 films
• Strain effects on oxygen vacancy formation energy in perovskites
• Ferromagnetic insulating state in tensile-strained LaCoO${}_3$ thin films
• First-principles study of intermediate-spin ferrous iron in the Earth's lower mantle
• Advances in ab-initio theory of Multiferroics. Materials and mechanisms: modelling and understanding
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• Structural, Electronic and Magnetic Properties of Bulk and Epitaxial LaCoO${}_3$ through Diffusion Monte Carlo
• Pressure effect on magnetic susceptibility of LaCoO${}_3$
• The spin states of Co ions in La1.5Ca0.5CoO4 from first-principles
• Ferromagnetism of LaCoO${}_3$ films
• Structural and transport properties of La${}_{1-x}$Sr${}_x$Co${}_{1-y}$Nb${}_y$O${}_3$ thin films
• Strong enhancement of magnetic susceptibility induced by spin-nematic fluctuations in an excitonic insulating system with spin-orbit coupling