Magnetic Properties of LiMn_1.5Ni_0.5O₄ Spinel: Ab Initio Calculations and Monte Carlo Simulation

Abstract

In the present study, the Ab initio calculations, based on Density Functional Theory with the Hubbard correction U (DFT + U) approach and Full Potential Linear Augmented Plane Wave (FLAPW) method, are used to compute the exchange integrals for Lithium–Nickel–Manganese Oxide LiMn_1.5Ni_0.5O₄. The total energies of various magnetic ground state configurations are substituted into the Ising model to produce the exchange integrals values J^Mn−Mn, J^Ni−Ni, and J^Mn−Ni. These numbers serve as the starting point for Monte Carlo simulations that examine the magnetization’s relationship to temperature and the external magnetic field over a range of U values.