Electronic structure of cubic perovskite SnTaO3

Structural, electronic and magnetic properties of cubic perovskite SnTaO3 have been investigated for the first time using the full potential linearized augmented plane wave (FP-LAPW) method within the frame work of density functional theory (DFT). The calculated lattice constant is found consistent with the experimental results, while the electronic band structure shows that SnTaO3 is metallic. The electronic cloud of the material demonstrates that the bond nature between Ta and 0 is covalent, whereas between Sn and 0 is ionic. The spin up and spin down band profiles for the compound are found symmetric, which reveal no spin polarization at the Fermi level. Furthermore the magnetic moments of the adjacent atoms and as a whole are very weak. Hence our results show that SnTaO3 behaves much like a simple metal paramagnetic. No such experimental evidence for SnTaO3 is existed. The overall study of the simple metallic nature of SnTaO3 predicts that it can be used as a new electrode material. (C) 2012 Elsevier Ltd. All rights reserved.