Magnetic behavior induced by Cr doping in SrMoO3 from first‐principles studies

The electronic structure and magnetic properties of SrMo1 − xCrxO3 with x of 0, 0.125, 0.25, and 0.5 have been studied using ab initio density-functional calculations with the LSDA + U method. The results suggest that light Cr doping can drive the SrMo1 − xCrxO3 system from the PM to the FM state. It is found that the spin-dependent hybridizations between Cr and Mo (via O) may induce Mo moments in Cr-doped SrMoO3. However, the effective moments of Mo ions are negligibly small for x = 0.125, 0.25. The FM behavior is contributed by the spin-polarized Cr atoms. With more increase of Cr atoms, for x = 0.5, a negative moment about 0.32 µB/Mo is induced by Cr atom which is coupled antiferromagnetically to the Cr moment. Meanwhile, the half-metallic nature is observed in which the spin-down channel has a conducting behavior, while the spin-up channel shows an isolated feature with a gap of ∼1.82 eV. The Mo 4d electrons contribute to the conducting behavior and there are practically no Cr-d states around the Fermi level.