Theoretical study on the stability and electronic property of Ag₂SnO₃

Bulk crystal properties of Ag₂SnO₃ were investigated with the advantage of density functional theory. The whole structure has layered feature: hexagonal metallic planes formed by Ag atoms and distorted octahedrons of SnO₆ clusters are configured alternatively along c axis of hexagonal cell. The cohesive energy is about -2.792 eV/atom, which is less than SnO₂. The Debye temperature of Ag₂SnO₃ is about 231.6 K, and the bulk and shear moduli are 62.13 and 20.63 GPa, respectively. Band structure and DOS show the compound has a small pseudo-band gap value of 1.0 eV and so may be a semiconductor. When checking the PDOS intensity at the Fermi surface of Ag atoms, a weak metallic character can be seen. The distortion mechanism becomes less effective to reduce the total orbital energy both in SnO₂ and in Ag₂SnO₃ and as a result the bond lengths of Sn-O are intended to be isotropy.