Theoretical-experimental study of the structural, magnetic and electronic properties of the material LaFe0.5V0.5O3

C.E. DELUQUE TORO; J.I. VILLA-HERNÁNDEZ; A.V. GIL REBAZA

La Plata

Workshop; X Workshop on Novel Methods for Electronic Structure Calculations; 2023

The extensive range of applications for materials structured in the perovskite formation (ABO3) propels an ongoing exploration to alter their properties using varied synthesis techniques and cationic substitutions within the A and B positions. The diversity inherent in these structures emerges from their structural flexibility, a consequence of octahedral rotations and potential cationic displacements. This study involved the synthesis of polycrystalline LaFe0.5V0.5O3 samples through the gel-assisted combustion synthesis method. Structural analysis via X-ray diffraction (XRD) and Rietveld refinement indicated that the material crystallizes within a primitive orthorhombic structure, falling under the Pnma space group (#62). The material's magnetic response was assessed through DC magnetic susceptibility measurements across a temperature range of 50 K to 350 K, as well as magnetization concerning the magnetic field. These analyses revealed an antiferromagnetic behavior, potentially accompanied by a small ferrimagnetic phase, which was attributed to shape anisotropies occurring during the material's synthesis. Furthermore, the electronic properties were explored via Density Functional Theory (DFT). The analysis demonstrated the material's conductive nature and identified the antiferromagnetic phase, specifically in the T-AFM configuration, as the most stable. Finally, the observed coexistence of a minor ferrimagnetic phase aligned with the experimental findings.