Ab-initio and Monte Carlo Simulations of the New Half-Heusler Alloy NiCrGa
Keywords:
Half-Heusler alloy, NiCrGa, Slater pauling, DFT method, Monte Carlo study.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.
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