Study of the structural, electronic, magnetic and magnetocaloric properties of La 0.5 Ca 0.5 Mn 0.9 V 0.1 O 3 sample: first-principles calculation (DFT-MFT).

This paper presents a correlation between experimental and theoretical approaches to study the structural, electronic, magnetic, and magnetocaloric properties of La 0.5 Ca 0.5 Mn 0.9 V 0.1 O 3 . The studied compound crystallizes in the Pbnm orthorhombic space group. The calculated DOS using the DFT + U method proves that La 0.5 Ca 0.5 Mn 0.9 V 0.1 O 3 sample exhibits semi-metallic behavior, which is preferred in spintronic applications. The calculated PDOS proves that the high hydration among Mn 3d, V 3d and O 2p at the Fermi energy level is responsible for the FM behavior of La 0.5 Ca 0.5 Mn 0.9 V 0.1 O 3 . The magnetic moment has been calculated using DFT results by estimating the valence electron population. The optical properties show high light absorption in the UV region. By using the Bean-Rodbell method, the magnetic phase shows a second-order transition where η = 0.85, and the exchange parameter λ is found to be 1.19 T g -1 emu -1 . Based on the mean-field theory, the saturation magnetization ( M 0 ), the Landé factor ( g ), and the total angular momentum ( J ) were determined. These parameters were used to simulate magnetization as a function of the magnetic field at different temperatures as well as the variation of the magnetic entropy change Δ S M ( T ).