Electronic and magnetic properties of TbNi4Si: Ab initio calculations, mean field approximation and Monte Carlo simulation

•Isothermal magnetic entropy change for TbNi4SiTbNi4Si is of −14.52J kg−1 K−1 for 14 T.•Relative power cooling maximum for TbNi4SiTbNi4Si is of 591.58 J kg−1 for 14 Tesla.•TbNi4Si exhibits ferromagnetic order.

Using the density functional theory, the electronic structure; density of states, band structure and exchange couplings of TbNi4SiTbNi4Si compound have been investigated. Magnetic and magnetocaloric properties of this material have been studied using Monte Carlo Simulation (MCS) and Mean Field Approximation (MFA) within a three dimensional Ising model. We calculated the isothermal magnetic entropy change, adiabatic temperature change and relative cooling power (RCP) for different external magnetic field and temperature. The highest obtained isothermal magnetic entropy change is of −14.52 J kg−1 K−1 for a magnetic field of H=4 T. The adiabatic temperature reaches a maximum value equal to 3.7 K and the RCP maximum value is found to be 125.12 J kg−1 for a field magnetic of 14 T.

Graphical abstractMagnetocaloric properties of TbNi4SiTbNi4Si Monte Carlo Simulation.Figure optionsDownload full-size imageDownload as PowerPoint slide