Abstract
The structural, electronic and magnetic properties of half-Heusler CoFeIn and full-Heusler Co2FeIn alloys have been investigated by using the state of the art full-potential linearized augmented plane wave (FP-LAPW) method. The exchange-correlation potential was treated with the generalized gradient approximation (PBE-GGA) for the calculation of the structural properties, whereas the PBE-GGA+U approximation (where U is the Hubbard Coulomb energy term) is applied for the computation of the electronic and magnetic properties in order to treat the “d” electrons. The structural properties have been calculated in the paramagnetic and ferromagnetic phases where we have found that both the CoFeIn and Co2FeIn alloys have a stable ferromagnetic phase. The obtained results of the spin-polarized band structure and the density of states show that the CoFeIn alloy is a metal and the Co2FeIn alloy has a complete half-metallic nature. Through the obtained values of the total spin magnetic moment, we conclude that in general, the Co2FeIn alloy is half-metallic ferromagnet material whereas the CoFeIn alloy has a metallic nature.
•Based on DFT calculations, CoFeIn and Co2FeIn Heusler alloys were investigated.•The magnetic phase stability was determined from the total energy calculations.•Electronic properties reveal the metallic (half-metallic) nature for CoFeIn (Co2FeIn).