Investigation of the electronic structure in La1-xCaxCoO₃ (x = 0, 0.5) using full potential calculations
- Sahnoun, Mohammed Chemistry Department, University of Fribourg, Switzerland
- Daul, Claude Chemistry Department, University of Fribourg, Switzerland
- Haas, O. Department General Energy, Paul Scherrer Institut, Villigen, Switzerland
- Wokaun, A. Department General Energy, Paul Scherrer Institut, Villigen, Switzerland
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2006
Published in:
- Journal of Physics: Condensed Matter. - 2006, vol. 17, no. 7995-8003
English
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.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
-
- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 5801
- DOI 10.1088/0953-8984/17/50/017
- Persistent URL
- https://folia.unifr.ch/unifr/documents/300092
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