Electronic and structural properties of Sr 2 YSbO 6

The electronic and structural properties of the cubic perovskite Sr2YSbO6 were predicted from ab initio calculations. Such properties were obtained using the density functional theory (DFT). The full-potential (linearized) augmented plane-wave ((L)APW) method was used, as it is implemented in wien2k code. We have optimized the volume of the unitary cell and the internal x parameter. The lattice constant ðaÞ and x determine some length bonds. We have found that a ¼ 8:405 A ˚ , x ¼ 0:26177, and the bond lengths Y–O and Sb–O are 2.20 and 2.00 A ˚ , respectively. Additionally, Sr2YSbO6 was prepared experimentally by the solid-state reaction method using stoichiometric mixtures of high purity (99.99%). By means of X-ray and Rietveld analysis, the main structural features were determined. The experimental lattice parameter is a ¼ 8:249 A ˚ , which differs about 1.9% of the value obtained using DFT. The bulk modulus is � 133 GPa, which is not measured experimentally. DFT predicts that Sr2YSbO6 is an indirect semiconductor and magnetic behavior does not have to be expected because at Fermi level the dominant orbitals are p-oxygen. The gap of the material is at least 2.5 eV.