Investigation of effect of magnetic ordering on structural and electronic properties of double perovskites Sr2BWO6 (B = Co, Ni, Cu) using ab initio method

Structural and electronic properties of double perovskites Sr2BWO6 (B = Co, Ni, Cu)  were studied  for each of three magnetic configurations nonmagnetic, ferromagnetic, and antiferromagnetic by using density functional theory in generalized gradient approximations (GGA) and strong correlation correction (GGA + U). Due to magnetic transition from antiferromagnetic to nonmagnetic phase, an electron transition occurred from semiconductor to metal in the tetragonal structure of Sr2CoWO6, and from insulator to metal in the two tetragonal structures of Sr2NiWO6 and Sr2CuWO6. Furthermore, in Sr2CoWO6, another electron transition occurred from metal to half-metal, due to the octahedral rotation of cobalt and possibly because of changes in the magnetic interactions resulting from it. Structurally, the lattice parameters of Sr2CoWO6 and Sr2NiWO6 were decreased by eliminating magnetic interactions. But, the lattice parameters of Sr2CuWO6 was increased with loss of magnetic order, due to the dominance of Jahn-Teller deviation.