First-principles study of the electronic, magnetic, and crystal structure of perovskite molybdates*

The molybdate oxides SrMoO3, PbMoO3, and LaMoO3 are a class of metallic perovskites that exhibit interesting properties including high mobility, and unusual resistivity behavior. We use first-principles methods based on density functional theory to explore the electronic, crystal, and magnetic structure of these materials. In order to account for the electron correlations in the partially-filled molybdenum 4d shell, a local Hubbard U interaction is included. The value of U is estimated using the constrained random-phase approximation (cRPA), and the dependence of the results on the choice of U are explored. For all materials, GGA + U predicts a metal with orthorhombic, antiferromagnetic structure for the cRPA value of U. The octohedral rotations for SrMoO3 and PbMoO3 are found to be overestimated compared to the experimental low-temperature structure.