Investigation of the electronic structure in La1-xCaxCoO₃ (x = 0, 0.5) using full potential calculations
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Sahnoun, Mohammed
Chemistry Department, University of Fribourg, Switzerland
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Daul, Claude A.
Chemistry Department, University of Fribourg, Switzerland
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Haas, O.
Department General Energy, Paul Scherrer Institut, Villigen, Switzerland
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Wokaun, A.
Department General Energy, Paul Scherrer Institut, Villigen, Switzerland
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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…
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Faculty
- Faculté des sciences
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Department
- Chimie
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Language
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Classification
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Chemistry
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License
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License undefined
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Identifiers
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Persistent URL
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https://folia.unifr.ch/unifr/documents/300092