Ab-initio and Monte Carlo Simulations of the New Half-Heusler Alloy NiCrGa

Abstract: In this work, we are investigating the electronic and magnetic properties of the new NiCrGa half-Heusler alloy (HHA), by using the ab-initio and Monte Carlo simulations (MCSs). The ab-initio method is performed under the pseudo-potential method and the generalized gradient approximation GGA. The density of states (DOS) and the band structure calculations show that the alloy NiCrGa reveals a nearly half-metallic (HM) behavior. In particular, the Slater-Pauling (SP) rule has been confirmed when using the magnetic moments of the individual constituents of the NiCrGa compound. The Monte Carlo simulations (MCSs) are accomplished using the Metropolis algorithm. In order to determine the transition temperature, we are based on the behavior of the total magnetization and susceptibility of this material. We also presented and discussed the hysteresis loops of the half-Heusler compound, for fixed values of temperature, exchange coupling interactions and crystal field. It is found that when increasing the crystal field, the surface of the loops increases and vice versa. Keywords: Half-Heusler alloy, NiCrGa, Slater pauling, DFT method, Monte Carlo study.