Study of storage mechanism and the electrochemical performance of LiMnBO ₃ for lithium‐ion batteries

Abstract

Summary We examined the structural and magnetoelectronic properties of MnBO3 and LiMnBO3 with ab initio calculations. Along [0 0 1] direction, based on the density functional theory (DFT) approach and using the full potential linearized augmented plane wave method, polarized spin and spin‐orbit exchange interaction is used in our simulation for LiMnBO3 with hexagonal structure. The compound LiMnBO3 is a semiconductor with a band gap of 2.68 eV, and with an average intercalation voltage 4.23 V. The theoretical capacity of the cell and the energy density of LiMnBO3 are found. The obtained results are used as input in Monte Carlo simulations based on the Metropolis algorithm used to study the magnetocaloric properties of LiMnBO3. Magnetization, magnetic susceptibility, internal energy, and relative cooling power (RCP) were obtained. The results obtained, make the cubic LiMnBO3 a candidate material for the future spintronic application. High operating voltage, 4.23 V charge‐discharge platform and voltage difference help to promote electrochemical performance, which opens a window for Li‐ion battery marketing application.