Study of the structural, electronic, magnetic and magnetocaloric properties of La0.5Ca0.5Mn0.9V0.1O3 sample: first-principles calculation (DFT–MFT)

Abstract

This paper presents a correlation between experimental and theoretical approaches to study the structural, electronic, magnetic, and magnetocaloric properties of La_0.5Ca_0.5Mn_0.9V_0.1O₃. The studied compound crystallizes in the Pbnm orthorhombic space group. The calculated DOS using the DFT + U method proves that La_0.5Ca_0.5Mn_0.9V_0.1O₃ 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 La_0.5Ca_0.5Mn_0.9V_0.1O₃. 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 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 ΔS_M (T).