Structural, electronic and magnetic properties of Mo (4d)-based complex perovskites Ba2MMoO6 (M=Cr and Fe)

We report a study of crystallographic parameters of the Mo-based complex perovskites Ba2MMoO6 (M=Cr and Fe) obtained from analysis of X-ray diffraction (XRD) data and the electronic and magnetic properties prediction using the magnetic measurements and the full-potential linearized muffin-tin orbitals within the plane-wave approximation (LMTO-PLW). The Ba2MMoO6 materials were prepared by the solid state reaction method. XRD analysis reveals that Ba2MMoO6 crystalline in a cubic structure (space group Fm-3m) with lattice parameters (a=8.013 Å) for M=Cr and (a=8.061 Å) for M=Fe. XRD results present a matching of 98% with the theoretical results. The densities of states were calculated using the local spin density approximation (LSDA) and LSDA+U methods. LDOS results show a half-metallic-ferrimagnetic ground state for Ba2MMoO6, which is in majority due to the 4d-t2g and 3d-t2g characters. The structural, electronic and magnetic calculation results are in excellent agreement with the experimental and previous theoretical results.