Study of magnetic properties and magnetocrystalline anisotropy of CoPb3 alloys by Ab initio calculations and Monte Carlo simulations for three-dimensional Ising, XY and Heisenberg models

Abstract

The electronic and magnetic properties of CoPb3 compound have been calculated using the frst-principles density functional calculations and Monte Carlo simulation of Ising, XY and Heisenberg models. This compound exhibit metallic character. The total magnetic moments of CoPb3 using GGA and GGA + U approximations are 1.53874 and 2.1487 μB/f.u, respectively. The magnetic anisotropy shows that the easy axis is along the axis [100]. CoPb3 has perpendicular magnetic anisotropy (PMA) at T = 0 K. The critical temperature follows the trend Ising model > XY model > Heisenberg model using the MCS method. The isothermal magnetic entropy change was calculated. The maximum magnetic entropy changes are 0.24 J K−1 kg−1, 8.69 J K−1 kg−1 and 1.16 J K−1 kg−1 for Ising, XY and Heisenberg models respectively.