Electronic structure, magnetic and electrical properties of multiferroic PbFe1/2Ta1/2O3

► Rietveld refinement of PbFe1/2Ta1/2O3 (PFT) is performed using the GSAS code. ► The electronic structure of PFT is calculated by the first principles. ► The spin polarized density of states show the insulating nature of PFT. ► The magnetic moment of PFT is 4.3 μB per Fe ion.