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Itinerant metamagnetism and possible spin transition in LaCoO3 by temperature/hole doping

J. Appl. Phys. 91, 291 (2002); doi:10.1063/1.1418001

Issue Date: 1 January 2002

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P. Ravindran, H. Fjellvåg, and A. Kjekshus
Department of Chemistry, University of Oslo, Box 1033, Blindern, N-0315 Oslo, Norway

P. Blaha, K. Schwarz, and J. Luitz
Institut für Physikalische und Theoretische Chemie, Technische Universität Wien, A-1060 Vienna, Getreidemarkt 9/156, Austria
The electronic structure of the perovskite La1–xSrxCoO3 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 versus spin magnetic moment curve for LaCoO3 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 ~1.2µB/%f.u. From the anomalous temperature dependent susceptibility along with the observation of an IS state we predict metamagnetism in LaCoO3 originating from an LS-to-IS transition. The IS state is found to be metallic and the high-spin (HS) state of LaCoO3 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 disappearance of the metamagnetic solution that is associated with the IS state. The FSM calculations on La1–xSrxCoO3 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 LaCoO3 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. ©2002 American Institute of Physics.
History: Received 29 January 2001; accepted 17 September 2001
Permalink: http://link.aip.org/link/?JAPIAU/91/291/1
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KEYWORDS and PACS

Keywords
PACS
  • 75.30.Kz
    Magnetic properties and materials Intrinsic properties of magnetically ordered materials Magnetic phase boundaries (including magnetic transitions, metamagnetism, etc.)
  • 75.25.+z
    Magnetic properties and materials Spin arrangements in magnetically ordered materials (including neutron and spin-polarized electron studies, synchrotron-source x-ray scattering, etc.)
  • 71.20.Ps
    Electronic structure of bulk materials Electron density of states and band structure of crystalline solids Other inorganic compounds
  • 71.15.Mb
    Electronic structure of bulk materials Methods of electronic structure calculations Density functional theory, local density approximation, gradient and other corrections
  • 75.30.Ds
    Magnetic properties and materials Intrinsic properties of magnetically ordered materials Spin waves
  • 75.40.Gb
    Magnetic properties and materials Critical-point effects, specific heats, short-range order Dynamic properties (dynamic susceptibility, spin waves, spin diffusion, dynamic scaling, etc.)
  • 75.30.Cr
    Magnetic properties and materials Intrinsic properties of magnetically ordered materials Saturation moments and magnetic susceptibilities
  • 75.50.Dd
    Magnetic properties and materials Studies of specific magnetic materials Nonmetallic ferromagnetic materials
  • YEAR: 2002

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