Exploring structural, electronic and thermo-elastic properties of metallic AMoO(3) (A = Pb, Ba, Sr) molybdates

The structural, electronic and thermodynamic properties of AM0O(3) (A = Pb, Ba and Sr) molybdates have been investigated by deploying density functional theory. Computed elastic constants and corresponding properties is the first comparative report on AMoO(3). The elastic properties match well with the available literature. Results have shown that the studied compounds exhibit stable anti-ferromagnetic, ductile cubic phase along with metallic attributes. Electron spin density contours and DOS were used to shed light on surface morphology of metal-oxide-metal type of mixed bonding. By analyzing enthalpy of formations for AMoO(3), SrMoO3 has found to be the most stable than Pb and Ba molybdates. Our results are predictions for future experimentations to develop electronic devices based on studied compounds.