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 ${\mu }_{\mathrm{tot}}=2{\mu }_{\mathrm{B}}$ 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.

6 pages, 6 figures, Spintronics. arXiv admin note: text overlap with arXiv:1407.3408

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