Structural, electronic and magnetic properties of the equiatomic quaternary Heusler CoRuMnGe alloy: a DFT study

Abstract

Abstract In this paper, we investigate the structural, the electronic and the magnetic properties of the equiatomic quaternary Heusler alloy CoRuMnGe using the first-principle calculations. In fact, we apply the DFT method under Quantum Espresso package. For this purpose, we have examined the structural properties in order to determine the stability of the three configurations of this alloy: type I, type II and type III. Our calculations confirmed that the configuration of type I is the most stable one for the equiatomic quaternary Heusler alloy CoRuMnGe. Consequently, we have studied the electronic, magnetic properties and exchange coupling interactions only for the stable configuration. Also, we have illustrated the nearly half metallic behavior of this alloy, and deduced the rule Slater Pauling. On the other hand, following the mean-field approximation (MFA), we computed the Curie temperature value = 446.53\u2009K for the studied compound.