Faculté des sciences

Investigation of the electronic structure in La1-xCaxCoO₃ (x = 0, 0.5) using full potential calculations

Sahnoun, Mohammed ; Daul, Claude A. ; Haas, O. ; Wokaun, A.

In: Journal of Physics: Condensed Matter, 2006, vol. 17, p. 7995-8003

The electronic and magnetic properties of both LaCoO₃ and La0.5Ca0.5CoO₃ have been investigated by means of ab initio full-potential augmented plane wave plus local orbitals (APW+lo) calculations carried out with the Wien 2k code. The functional used is the local-density approximation LDA +U. Doping with Ca²⁺ introduces holes into the Co–O... Plus

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    Summary
    The electronic and magnetic properties of both LaCoO₃ and La0.5Ca0.5CoO₃ have been investigated by means of ab initio full-potential augmented plane wave plus local orbitals (APW+lo) calculations carried out with the Wien 2k code. The functional used is the local-density approximation LDA +U. Doping with Ca²⁺ introduces holes into the Co–O network. We analyse the densities of states and we confirm that the intermediate state (IS) is stabilized by the Ca²⁺ substitution. This intermediate state in our results turns out to be metallic, and has a large density of states at the Fermi energy. The calculated magnetic moment in La0.5Ca0.5CoO₃ is found to be in good agreement with experiment.