Ab Initio and Monte Carlo Approaches for the Magnetocaloric Effect in BaMnO3 Oxide Perovskite

Abstract

The self-consistent ab initio calculations, based on density functional theory approach (DFT) and using full potential linearised augmented plane wave (FLAPW) method, have been used to investigate both electronic and magnetic properties of the BaMnO3 perovskite. Spin-polarised calculations, including the spin-orbit interaction, are used to determine the energy of the ferromagnetic (FM) and antiferromagnetic (AFM) states of BaMnO3 perovskite. Obtained data from ab initio calculations are used as input for the Monte Carlo simulations to compute other magnetic parameters. Magnetisation, specific heat and magnetic entropy change have been given using the Monte Carlo simulations. The adiabatic temperature change, transition temperature and relative cooling power have been established.