Experimental and DFT study of the V-Co-Sb ternary system

The phase diagram of the V-Co-Sb ternary system was constructed at 870 K over the whole concentration range using X-ray powder diffraction and electron probe microanalysis. The formation of one ternary compound VCoSb with MgAgAs type structure (half-Heusler phase, space group F-43m, a = 0.57838(2) nm) was confirmed. The influence of V doping on electrical transport property behavior of the binary skutterudite CoSb3 (CoAs3-type, space group Im-3) was studied by measurements of electrical resistivity and Seebeck coefficient as well as ab initio DFT calculations.