Electronic, Structural, and Magnetic Properties of the Double Perovskite Ba2MnMoO6 in Different Phases Using Hubbard Model

The aim of present work is ab initio study of the structural, electronic, and magnetic properties of double perovskite Ba2MnMoO6(BMMO) compound using both generalized gradient approximation (GGA) and Hubbard model (GGA+U) within the framework of density functional theory (DFT). Our calculated data are in good agreement with the available experimental and theoretical results. Detailed structural optimizations are performed for different phases and obtained that cubic anti-ferromagnetic (AFM) structure is the most stable structure. The GGA approach with spin-polarized calculations predicts BMMO to be a magnetic metal against the GGA + U that estimate a magnetic semiconductor behavior for this compound. The Mn atoms have major contribution to the magnetic behavior of this compound while Mo atoms have negligible role in this parameter.