Study of the structural, electronic, magnetic and magnetocaloric properties of La0.5Ca0.5Mn0.9V0.1O3 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 La0.5Ca0.5Mn0.9V0.1O3. The studied compound crystallizes in the Pbnm orthorhombic space group. The calculated DOS using the DFT + U method proves that La0.5Ca0.5Mn0.9V0.1O3 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 La0.5Ca0.5Mn0.9V0.1O3. 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 (M0), the Lande 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 ΔSM (T).