Abstract
The structural, electronic and thermodynamic properties of AMoO
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
, SrMoO
3
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.