Structural, Electronic, Magnetic and Mechanical Properties and Magnetocaloric Effect of the Full-Heusler Co2MnGa

Abstract

Structural, electronic, magnetic and mechanical properties of the Co2MnGa have been calculated with functional density theory using full potential linear augmented plane wave method as implemented in the Wien2k code. Exchange correlation effects for these properties are treated by generalized gradient approximation while for electronic and magnetic properties, in addition to (WC-GGA) correction, mBJ-GGA scheme was also applied. The stiffness constant of the spin wave and the Curie temperature are calculated. Moreover, mechanical parameters included three elastic constants, compression modulus, Young’s modulus and shear modulus are also investigated. This theoretical study provides detailed information on the compound Co2MnGa, in different aspects and can also provide information on the application of this material. Obtained data from ab initio calculations are used as input for Monte Carlo simulations to study the magnetic properties and magnetocaloric effect. Transition temperature, magnetic entropy change, adiabatic temperature change and relative cooling power were found.