Materials for Energy Storage and Magnetic Refrigeration

This book presents a comprehensive study of advanced materials for energy storage and magnetic cooling applications, with a particular focus on lithium-ion battery cathodes LiMBO3 (M = Mn, Fe, Co). The fundamental physical properties relevant to energy storage, including electronic, magnetic, and electrochemical characteristics, are reviewed. The theoretical and computational methods employed include the Schrödinger equation, Hartree–Fock and Born–Oppenheimer approximations, Density Functional Theory (DFT), the FP-LAPW method, WIEN2k code, and Monte Carlo simulations for spin models. The structural, electronic, magnetic, and electrochemical behavior of LiMBO3 cathodes is examined, providing insights into their band structure, density of states, voltage profiles, theoretical capacities, energy densities, and magnetic moments. Magnetic cooling applications are also studied, analyzing magnetization, magnetic susceptibility, entropy changes, and relative cooling power via combined first-principles and Monte Carlo approaches. Overall, the results offer a unified understanding of LiMBO3 materials’ multifunctional properties, highlighting their potential for next-generation energy storage and magnetic refrigeration technologies.