First principle calculation of electric and magnetic properties for new half-metal Fe2ScO4

The new half-metals Fe2ScO4 and FeSc2O4 were designed and their spinel structures were optimized based on the first-principle pseudo-potential method. Their electric and magnetic properties including molecular magnetic moments and electronic structures were calculated and analyzed, and then were compared with those of Fe3O4. The calculation showed that Fe2ScO4 and FeSc2O4 were both new ferromagnetic II B-type half-metals, but Fe3O4 was ferrimagnetic. The molecular magnetic moment of Fe2ScO4 is about 7.28 AB, which is much larger than the 4.0 mu B of Fe3O4 and 3.96 mu B of Fe2ScO4. The molecular magnetic moment of Fe2ScO4 mainly came from the spin-polarization of Fe3d electrons. Also, the conductance of Fe2ScO4 was a little larger than that of Fe3O4. For Fe2ScO4, the average electronic structure of Sc on A-sites was Sc(+)3s(2)3p(4)3d(2) and that of Fe on B-sites was Fe(2+)t(2g)(3 up arrow)tg(2 up arrow)t(2g)down arrow. It can be predicted that the new half-metal Fe2ScO4 has wider application ground in spin electronic instruments because of its larger magnetoresistance compared to Fe3O4 and FeSC2O4.