Half Metal Transition Driven by Doping Effects in Osmium Double Perovskite

Abstract: Using the first-principles density functional approach, we investigate Ca$2$FeOsO$_6$, a material of double perovskite structure synthesized recently. According to the calculations, Ca$_2$FeOsO$_6$ is a ferrimagnetic Mott-insulator influenced by the cooperative effect of spin-orbit coupling (SOC) and Coulomb interactions of Fe-3$d$ and Os-5$d$ electrons, as well as the crystal field. When Fe is replaced with Ni, the system exhibits half metallic (HM) states desirable for spintronic applications. In [Ca$_2$Fe${1-x}$Ni$x$OsO$_6$]$_2$, HM ferrimagnetism is observed with $\mu{\rm tot}=2\mu_{\rm B}$ per unit cell for doping rate $x=0.5$, whereas HM antiferromagnetism (HMAFM) with nearly zero spin magnetization in the unit cell for $x=1$, respectively. It is emphasized that half metallicity is retained even with SOC effect due to the large exchange-splitting between spin-up and spin-down bands close to the Fermi level.