Electronic and Magnetic Properties of 2D/3D MnB: An Ab-initio Monte Carlo Study

Abstract

Defect-induced magnetic phases of 2D and 3D MnB were discussed. The exciting ferromagnetic behavior of MnB MBene is particularly tracked, including high-rated Mn defects via ab-initio calculations and Monte Carlo simulations. Ground state solution was achieved through GGA in PBESol scheme resulting in magnetic state and moments of Mn ions including the density of states around Fermi level. Magnetic susceptibility and magnetization behavior related to temperature was obtained through Monte Carlo simulations based on the Heisenberg model applying Metropolis criteria. The authors focused on controlling the Curie temperature considering the location of Mn defects. The coexistence of the various defect locations opened a realistic window to estimate Curie temperature consistent with experimental values. Exchange energies of 2D MnB different defect locations quite differ from each other. In addition, magnetic moments of the sheet material were found to be higher than 3D bulk MnB.

Keywords

• monte carlo method
• density functional theory
• defect formation
• ferrimagnetism
• mnb sheet