Spin state transition and covalent bonding in LaCoO3
نویسندگان
چکیده
منابع مشابه
Metal–ligand bonding in metallocenes: Differentiation between spin state, electrostatic and covalent bonding
We have analyzed metal–ligand bonding in metallocenes using density functional theory (DFT) at the OPBE/TZP level. This level of theory was recently shown to be the only DFT method able to correctly predict the spin ground state of iron complexes, and similar accuracy for spin ground states is found here. We considered metallocenes along the first-row transition metals (Sc–Zn) extended with alk...
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متن کاملSpin state transition in LaCoO3 studied using soft x-ray absorption spectroscopy and magnetic circular dichroism.
Using soft x-ray absorption spectroscopy and magnetic circular dichroism at the Co-L(2,3) edge, we reveal that the spin state transition in LaCoO3 can be well described by a low-spin ground state and a triply degenerate high-spin first excited state. From the temperature dependence of the spectral line shapes, we find that LaCoO3 at finite temperatures is an inhomogeneous mixed-spin state syste...
متن کاملDoping induced spin state transition in LaCoO3: dynamical mean-field study.
Hole and electron doped LaCoO3 is studied using dynamical mean-field theory. The one-particle spectra are analyzed and compared to the available experimental data, in particular the x-ray absorption spectra. Analyzing the temporal spin-spin correlation functions we find the atomic intermediate spin state is not important for the observed Curie-Weiss susceptibility. Contrary to the commonly held...
متن کاملItinerant metamagnetism and possible spin transition in LaCoO3 by temperature/hole doping
The electronic structure of the perovskite La1−xSrxCoO3 has been obtained as a function of Sr substitution and volume from a series of generalizedgradient-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 La...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2012
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.86.195104