Résumé:
In this work we studied the structural, electronic and magnetic properties of the
double perovskites Ba2XMoO6 with X = V, Cr, Mn, Fe and Co, using the full-potential
linearized augmented plane wave (FP-LAPW) method in The framework of the density
functional theory (DFT) as implemented in the Wien2k code. The exchange and correlation
potential was treated by different approximations GGA, GGA + U and mBJ+GGA. The
obtained results showed that the compounds Ba2VMoO6, Ba2CrMoO6 and Ba2MnMoO6 are
stable in the ferromagnetic (FM) phase while Ba2FeMoO6 and Ba2CoMoO6 are stable in the
ferromagnetic (FiM) phase. For the electronic properties, our results indicate that
Ba2CrMoO6, Ba2FeMoO6 and Ba2CoMoO6 have a half-metallic character with an indirect gap
and spin polarization P=100% at the Fermi level. However, for Ba2VMoO6 and Ba2MnMoO6
the results show a metallic character. Finally, for magnetic properties, the total magnetic
moment was mainly due to the magnetic moment of the transition metal X.
