Electronic structure and magnetic properties of Co2TaAl from ab initio calculations

A first-principles approach is used to study the structural, electronic and magnetic properties of the Co2TaAl Heusler compound with CuHg2Ti-type structure. The investigation was done using the (FP-LAPW) method where the exchange-correlation potential was calculated with the frame of GGA by Perdew et al. (Phys. Rev. Lett. 77 (1996) 3865). At ambient conditions our calculations predict that Co2TaAl is half-metallic ferromagnet (HMF) with a magnetic moment of 2 μB/fu and HM flip gap of 0.58 eV. In addition, the ferromagnetic phase is found to be energetically more favorable than paramagnetic phase. Therefore, the Co2TaAl Heusler compound is a candidate material for future spintronic applications.