Study of structural, elastic, thermal, electronic and magnetic properties of heusler Mn2NiGe: An Ab initio calculations and Monte Carlo simulations

Abstract

In this work, we have focused on the study of heusler Mn2NiGe alloys. Various compositions of those materials exist but few of them exhibit magnetic characteristics. Augmented plane wave method which is based on the density functional theory using Wien2k code combined with the generalized gradient approximation was proposed to examine the structural, electronic, mechanical, magnetic and thermal properties and magnetocaloric effect of heusler Mn2NiGe compound. The magnetocaloric effect for the material was studied using Monte Carlo simulation. Further, thermal magnetization dM/dT, magnetic specific heat, magnetic entropy and relative cooling power are obtained for several magnetic field. The magnetic hysteresis of this system was obtained for several temperature values. The investigation indicated that heusler material Mn2NiGe shows a magnetic character. Paramagnetic to ferromagnetic transition was well established around the transition temperature. The influence of thermal effects on the lattice parameter, compression modulus, volume, heat capacity, thermal expansion coefficient and total magnetic moment at several pressures was studied.