Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2001-04-17
Physics
Condensed Matter
Strongly Correlated Electrons
9 Figs
Scientific paper
10.1063/1.1418001
The electronic structure of the perovskite La$_{1-x}$Sr$_x$CoO$_3$ has been obtained as a function of Sr substitution and volume from a series of generalized-gradient-corrected, full-potential, spin-density-functional band structure calculations. The energetics of different spin configurations are estimated using the fixed-spin-moment (FSM) method. From the total energy vs spin magnetic moment curve for LaCoO$_3$ the ground state is found to be nonmagnetic with the Co ions in a low-spin (LS) state, a result that is consistent with the experimental observations. Somewhat higher in energy, we find an intermediate-spin (IS) state with spin moment $\sim$1.2 $\mu_{B}$/f.u. From the anomalous temperature dependent susceptibility along with the observation of an IS state we predict metamagnetism in LaCoO$_3$ originating from an LS-to-IS transition. The IS state is found to be metallic and the high-spin (HS) state of LaCoO$_3$ is predicted to be a half-metallic ferromagnet. With increasing temperature, which is simulated by a corresponding change of the lattice parameters we have observed the disappearence of the metamagnetic solution that is associated with the IS state. The FSM calculations on La$_{1-x}$Sr$_x$CoO$_3$ suggest that the hole doping stabilizes the IS state and the calculated magnetic moments are in good agreement with the corresponding experimental values. Our calculations show that the HS state cannot be stabilized by temperature or hole doping since the HS state is significantly higher in energy than the LS or IS state. Hence the spin-state transition in LaCoO$_3$ by temperature/hole doping is from an LS to an IS spin state and the present work rules out the other possibilities reported in the literature.
Blaha Peter
Fjellvag Helmer
Kjekshus A.
Luitz J.
Ravindran P.
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