Half-metallic ferromagnetism in Co2NiSi full-Heusler compound

Abstract

In this work, half-metallic (HM) properties of new Full-Heusler ferromagnetic compound Co2NiSi were studied by means of first principle band structure calculation within the framework of density functional theory (DFT). The structural calculations were performed with PBE-GGA (Perdew, Burke and Ernzerhof) potential. The magnetic and electronic properties were performed with Modified Becke-Johnson potential (mBJ). From the spin-polarized calculations using full-potential linearized augmented plane-wave (FP-LAPW) method, we have investigated structural, electronic and magnetic properties of Co2NiSi compound with both AlCu2Mn and CuHg2Ti structure type. Both compounds are metallic with spin up and have bandgap with spin down configuration. Total magnetic moment of Co2NiSi is calculated 3.07 μB and 3.28 μB for AlCu2Mn and CuHg2Ti structure type, respectively. The compounds has band gap below to Fermi level with 0.2 eV. So we found the Co2NiSi shows type III half metallic behavior.