Structure and transport in Perovskite molybdates

The molybdate oxides SrMoO3, and PbMoO3 are metallic perovskites that exhibit interesting properties such as high mobility, and unusual resistivity behavior. Specifically, SrMoO3 has the highest conductivity of any known oxide, and PbMoO3 has an unusual sub-linear resistivity. We use first-principles calculations based on density functional theory and dynamical mean-field theory (DFT+DMFT) to explore the structural and transport properties in these materials. We show that accurate treatment of the electronic correlations and magnetic structure is crucial for obtaining accurate structural properties. We also demonstrate the utility of DFT+DMFT for obtaining electron-electron scattering rates as well as dc conductivity in these materials.