Magnetoelectronic, Optical, and Thermoelectric Properties of Perovskite Materials (SpringerBriefs in Materials)

This book undertakes an extensive exploration of manganese-based compounds, such as T1−xSrxMnO3 (T = La, Pr; x = 0.35, 0.25) using density functional theory and Monte Carlo simulations with a focus on understanding their electronic, magnetic, and magnetocaloric properties. Ba1−xSrxFeO3 (x = 0, 0.2) is also studied via different approximations, offering a comparative perspective. In addition, the book looks at the influence of magnetism using Monte Carlo simulations, revealing crucial parameters and examining the GdCrO3 system through DFT and Monte Carlo simulation, shedding light on recent experimental observations. Additionally, Monte Carlo studies investigate magnetic and magnetocaloric features of Sr2FeMoO6, La2SrMn2O7 bilayer manganite, perovskite ferromagnetic thin films' surface effects, and SmFe1−xMnxO3 perovskite. In essence, this book significantly advances our comprehension of magnetic and magnetocaloric phenomena across diverse materials and is well-suited for both experimentalists and computational researchers working in this field. General Introduction 6 References 7 Contents 9 About the Author 12 1 Calculation Methods: Monte Carlo Simulations and Ab Initio Calculations 13 1.1 Introduction 13 1.2 Monte Carlo Method and Ising Model 14 1.3 Ab-Initio Calculations 19 1.4 Several Approximations 20 1.4.1 Born–Oppenheimer Approximation 20 1.4.2 Hartree Approximation 21 1.4.3 Hartree–Fock Approximation 22 1.5 Density Functional Theory 23 1.5.1 Theorems of Hohenberg and Kohn 23 1.5.2 Formulation of Kohn–Sham 24 1.5.3 Locale Density of Approximation 25 1.5.4 Generalized Gradient Approximation 26 1.6 Conclusion 27 References 27 2 Magnetocaloric Effect, Electronic and Magnetic Properties in Manganite Perovskites 28 2.1 Introduction 28 2.2 Calculation Details: Density-Functional Theory and Monte Carlo Simulations 29 2.3 Crystal Structure of Manganite Perovskite 31 2.4 Electronic Properties of Manganite Perovskite 32 2.5 Magnetic and Magnetocaloric Properties of Manganite Perovskite 38 2.6 Conclusions 46 References 47 3 Study of Magnetocaloric Effect, Electronic and Magnetic Properties of Perovskite Ferrites 50 3.1 Introduction 50 3.2 Density-Functional Theory and Monte Carlo Simulations 51 3.3 Crystal Structure of Ferrite Perovskite 54 3.4 Electronic Properties of Ferrite Perovskite 55 3.5 Magnetic and Magnetocaloric Properties of Ferrite Perovskites 60 3.6 Conclusions 65 References 67 4 Magnetic and Magnetocaloric, Electronic, Magneto-Optical, and Thermoelectric Properties of Perovskite Chromites 69 4.1 Introduction 69 4.2 Calculation Methods 70 4.2.1 Density Functional Theory 70 4.2.2 Monte Carlo Study 70 4.3 Crystal Structure of Perovskite Chromites 73 4.4 Electronic Properties of Perovskite Chromites 74 4.5 Dielectric and Optical Properties of Perovskite Chromites 75 4.6 Thermoelectric Properties of Perovskite Chromites 79 4.7 Magnetic and Magnetocaloric Effect of Perovskite Chromites 81 4.8 Conclusions 83 References 84 5 Magnetic Properties and Magnetocaloric in Double Perovskite Oxides 86 5.1 Introduction 86 5.2 Ising Model and Monte Carlo Simulations 87 5.3 Results and Discussion of Magnetic Properties and Magnetocaloric in Double Perovskite Oxides 90 5.4 Conclusions 91 References 94 6 Magnetocaloric and Magnetic Properties of Bilayer Manganite 95 6.1 Introduction 95 6.2 Ising Model and Monte Carlo Simulations 96 6.3 Magnetic and Magnetocaloric Properties of Bilayer Manganite System 98 6.4 Conclusions 100 References 101 7 Magnetocaloric Properties of Surface Effects in Perovskites Ferromagnetic Thin Films 103 7.1 Introduction 103 7.2 Ising Model and Monte Carlo Simulations 104 7.3 Results and Discussion: Surface Effects in Perovskites Ferromagnetic Thin Films 107 7.4 Conclusions 115 References 115 8 Effect of Magnetic Field on the Magnetocaloric and Magnetic Properties of Perovskite Orthoferrites 117 8.1 Introduction 117 8.2 Ising Model and Monte Carlo Study 118 8.3 Results and Discussion: Magnetocaloric Effect and Magnetic Properties of Perovskite Orthoferrites 120 8.4 Conclusions 124 References 125 General Conclusion 127