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 A. 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 La<sub>0.5</sub>Ca<sub>0.5</sub>CoO₃ have been investigated by means of <i>ab initio</i> full-potential augmented plane wave plus local orbitals (APW+lo) calculations carried out with the Wien 2<i>k</i> code. The functional used is the local-density approximation LDA +<i>U</i>. Doping with Ca²⁺ introduces holes into the Co–O network. We... Show more…
- Faculty
- Faculté des sciences
- Department
- Chimie
- Language
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- 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