First-Principles Study of Perovskite Molybdates AMoO3 (A = Ca, Sr, Ba)

Abstract

Density functional calculations have been carried out to determine various physical properties of the perovskite molybdates AMoO3 (A = Ca, Sr, and Ba) using different exchange–correlation approximations including the generalized gradient approximation (GGA), GGA with Hubbard potential (GGA + U), and GGA with spin–orbit coupling (GGA + SOC), revealing that the strong spin–orbit coupling effect in these compounds is dominant. Based on their elastic properties, these compounds are expected to be mechanically stable, anisotropic, and ductile. Their electronic band structure and density of states indicate metallic nature due to hybridization of O p- and Mo d-states, and in particular delocalization of t2g orbital. The electrical properties indicate that these compounds will exhibit significant electrical conductivity above room temperature. The ground-state energy of different magnetic phases and post-DFT calculations showed that these compounds are nonmagnetic/paramagnetic.