Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7922212 | Materials Chemistry and Physics | 2018 | 32 Pages |
Abstract
The spin-state transition is an interesting phenomenon in perovskite materials. Using the first-principles DFT method and LSDA+U calculations, we have fulfilled a detailed investigation on the structural and magnetic ground states of strongly correlated perovskites, BiCoO3, LaCoO3 and their corresponding alloys Bi1âxLaxCoO3 (BLCO). We have found that the structural stability of this alloy between tetragonal-AFM-C and rhombohedral-NM undergoes a transition from a tetragonal-phase to a rhombohedral-phase at xâ¯ââ¯0.345. This structural transition is connected with a spin-state transition from HS magnetic state to LS non-magnetic state. According to this investigation, we have predicted that the La-substitution in BiCoO3 bulk material can improves all properties related to spin state transition in this system.
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Authors
N. Benayad, M. Djermouni, A. Zaoui, S. Kacimi, A. Boukortt,