Possible Half Metallic Antiferromagnetism in a Double Perovskite Material with Strong Spin-Orbit Couplings

Using the first-principles density functional approach, we investigate a material Pr$_2$MgIrO$_6$ (PMIO) of double perovskite structure synthesized recently. According to the calculations, PMIO is a magnetic Mott-Hubbard insulator influenced by the cooperative effect of spin-orbit coupling (SOC) and Coulomb interactions of Ir-5$d$ and Pr-4$f$ electrons, as well as the crystal field. When Pr is replaced with Sr gradually, the system exhibits half metallic (HM) states desirable for spintronics applications. In [Pr$_{2-x}$Sr$_x$MgIrO$_6$]$_2$, HM antiferromagnetism (HMAFM) with zero spin magnetization in the unit cell is obtained for $x=1$, whereas for $x=0.5$ and 1.5 HM ferrimagnetism (HMFiM) is observed with $μ_{\rm tot}=3μ_{\rm B}$ and $μ_{\rm tot}=-3μ_{\rm B}$ per unit cell respectively. It is emphasized that the large exchange splitting between spin-up and spin-down bands at the Fermi level makes the half metallicity possible even with strong SOC.

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