Electronic and structural properties of Sr2YSbO6

• Published in: Physica. B, Condensed matter Vol. 398; no. 2; pp. 248 - 251
• Main Authors: ORTIZ-DIAZ, O, ARBEY RODRIGUEZ, M. Jairo, FAJARDO, F, LANDINEZ TELLEZ, D. A, ROA-ROJAS, J
• Format: Conference Proceeding Journal Article
• Language: English
• Published: Amsterdam Elsevier 01.09.2007
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Other inorganic compounds; Physics; Antimonates; Band structure; Perovskites; Lattice parameters; APW calculations; Bond lengths; Optimization; Magnetic semiconductors; DFT band structure; Density of states; Rietveld analysis; Electronic and structural properties; Electronic structure; Solid state reaction; Chemical bonds; Density functional method; Ab initio calculations; 71.20.Ps; 61.66.Fn; 71.20.-b; 61.10.Nz; Bulk modulus
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2007.04.077

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 (a) and x determine some length bonds. We have found that a=8.405A, x=0.26177, and the bond lengths Y-O and Sb-O are 2.20 and 2.00A, 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=8.249A, which differs about 1.9% of the value obtained using DFT. The bulk modulus is 133GPa, 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 2.5eV.