Electronic and structural properties of Sr2YSbO6

✍ Scribed by O. Ortiz-Diaz; M. Jairo Arbey Rodríguez; F. Fajardo; D.A. Landínez Téllez; J. Roa-Rojas

• Publisher: Elsevier Science
• Year: 2007
• Tongue: English
• Weight: 418 KB
• Volume: 398
• Category: Article
• ISSN: 0921-4526
• DOI: 10.1016/j.physb.2007.04.077

✦ Synopsis

The electronic and structural properties of the cubic perovskite Sr 2 YSbO 6 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, Sr 2 YSbO 6 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 Sr 2 YSbO 6 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.