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 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 ΔSM (T).

[1]  H. Ez‐zahraouy,et al.  Magnetocaloric and thermoelectric properties of the perovskite LaMnO3 material: A DFT study and Monte Carlo technique , 2021, Phase Transitions.

[2]  H. Ez‐zahraouy,et al.  Magnetic, magnetocaloric and thermoelectric investigations of perovskite LaFeO3 compound: First principles and Monte Carlo calculations , 2021 .

[3]  M. Valente,et al.  Experimental study and DFT calculation of the oxygen deficiency effects on structural, magnetic and optical properties of La0.8□0.2MnO3-δ (δ = 0, 0.1 and 0.2) compounds , 2020 .

[4]  M. Bouazizi,et al.  Modeling of Magnetic and Magnetocaloric Properties by the Molecular Mean Field Theory in La0.6Sr0.4Mn0.9V0.1O3 Oxide , 2020 .

[5]  M. Valente,et al.  Structural and magnetic properties of La1-x⎕xMnO3 (x = 0.1; 0.2 and 0.3) manganites , 2019, Applied Physics A.

[6]  E. Dhahri,et al.  Modeling of magnetic and magnetocaloric properties by the molecular mean field theory in La0.8Ca0.2MnO3 oxides with first and second magnetic phase transition , 2019, Journal of Magnetism and Magnetic Materials.

[7]  R. Hayn,et al.  Preparation and electron correlation effects of the perovskite La0.8Ca0.1Pb0.1Fe1−Co O3 (0 ≤ x ≤ 0.20) , 2018, Solid State Ionics.

[8]  E. Dhahri,et al.  Structural, magnetic and on magnetocaloric properties near the paramagnetic to ferromagnetic phase transition in La0.5□0.1Ca0.4MnO3 oxide , 2018, Solid State Communications.

[9]  Z. Rehman,et al.  Synthesis, Structural, Electronic, and Magnetic Properties of Cubic Perovskite La1−xBaxMnO3 (0.125 ≤ x ≤ 0.875) for Spintronic Devices , 2018 .

[10]  Qingming Chen,et al.  First-principles study on the electronic structure and optical properties of La 0.75 Sr 0.25 MnO 3-σ materials with oxygen vacancies defects , 2018 .

[11]  A. Mahmood,et al.  Density functional theory-based study of the magnetic and optical properties of PbMO3 (M = Cr, Fe) using the modified BeckeJohnson mBJ functional , 2017, Journal of Physics and Chemistry of Solids.

[12]  Q. Mahmood,et al.  Investigation of ferromagnetic semiconducting and opto-electronic properties of Zn1−xMnxS (0 ≤ x ≤ 1) alloys: A DFT-mBJ approach , 2016 .

[13]  A. Madouri,et al.  Effect of vanadium doping on structural, magnetic and magnetocaloric properties of La0.5Ca0.5MnO3 , 2016 .

[14]  V. Amaral,et al.  Disorder effects in giant magnetocaloric materials , 2014 .

[15]  V. Amaral,et al.  The Mean-Field Theory in the Study of Ferromagnets and the Magnetocaloric Effect , 2011 .

[16]  V. Amaral,et al.  On estimating the magnetocaloric effect from magnetization measurements , 2010 .

[17]  D. Morgan,et al.  Ab initio Defect Energetics in LaBO3 Perovskite Solid Oxide Fuel Cell Materials , 2009, ECS Transactions.

[18]  A. Filippetti,et al.  Magnetism of La0.625Sr0.375MnO3 under high pressure from first principles , 2007 .

[19]  J. M. Pruneda,et al.  Density functionals and half‐metallicity in La2/3Sr1/3MnO3 , 2005, cond-mat/0511432.

[20]  A R Plummer,et al.  Introduction to Solid State Physics , 1967 .

[21]  C. P. Bean,et al.  Magnetic Disorder as a First-Order Phase Transformation , 1962 .