The Electronic and Magnetic Properties of New Full-Heusler Compounds: M2IrSi (M=Ti, Cr and Mn)

Abstract

The structural and magnetic properties of M2IrSi (M=Ti, Cr and Mn) full-Heusler compoundswere investigated using WIEN2k program. The ferromagnetic states (FM) were compared to thenon-magnetic states in the Hg2CuTi and Cu2MnAl structures to determine more stable state asenergetically using the optimization curves. For all compounds, FM states are the most stablestates in the Hg2CuTi type structure. The electronic calculations show that the majorityelectrons of Ti2IrSi, Cr2IrSi and Mn2IrSi compounds have metallic feature. For Ti2IrSi andMn2IrSi compounds, the minority electrons have semiconducting nature with an energy gap of0.89 and 0.41 eV, respectively. Finally, Ti2IrSi compound is a conventional half-metallic,Cr2IrSi compound is metallic and Mn2IrSi is a half-metallic ferromagnet within 2.73,1.0 and 3.0µB/f.u. magnetic moment, respectively.