Spin state transition in Bi1−xLaxCoO3 perovskite alloys: DFT+U study

• Published in: Materials chemistry and physics Vol. 207; pp. 507 - 512
• Main Authors: Benayad, N., Djermouni, M., Zaoui, A., Kacimi, S., Boukortt, A.
• Format: Journal Article
• Language: English
• Published: Lausanne Elsevier B.V 01.03.2018; Elsevier BV
• Subjects: Alloys; Bismuth base alloys; Bismuth compounds; Density functional theory; Electronic and magnetic structures; First principles; LSDA+U; Magnetism; Materials substitution; Perovskite; Perovskite materials; Perovskites; Phase transitions; Structural stability; Density functional theory; Perovskite materials; Electronic and magnetic structures; LSDA+U
• ISSN: 0254-0584; 1879-3312
• DOI: 10.1016/j.matchemphys.2017.12.085

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 Bi1−xLaxCoO3 (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 x ≃ 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. •The spin-state transition in perovskite materials.•Structural and magnetic ground states are determined by LSDA+U.•The structural transition is connected with a spin-state transition.•La-substitution improves all properties related to spin state transition of Bi1−xLaxCoO3 alloy.