Half-metallic Ferromagnetism in Novel Rh 2 -based Full-Heusler Alloys Rh 2 FeZ (Z = Ga and In)

Abstract

In this approach, we have employed the ab initio method of full-potential linearized plane waves plus local orbital based on the framework of density functional theory, within the spin generalized gradient approximation plus U (GGA+U), where U is the Hubbard correlation term for exchange-correlation potential. This method is used to predict the equilibrium structural parameters, the electronic structure, and the magnetic properties of Rh2FeGa and Rh2FeIn full-Heusler alloys. The structural properties result show that both Rh2FeGa and Rh2FeIn compounds are stable in ferromagnetic states. The spin-polarized electronic structure demonstrate that both full-Heusler compounds are half-metals with half-metallic band gap (E HM) of 0.326 eV for Rh2FeGa alloy and 0.245 eV for Rh2FeIn alloy, where the apparition of an indirect gap from Γ to X in minority spin is shown by these Heusler alloys. Furthermore, calculations of total magnetic moment give the value of 5 µB, which agrees with Slater-Pauling rule; also, the atomic magnetic moment of both Rh and Fe transition metals have the same sign which depicts the ferromagnetic behavior.