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

Abstract

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 ${\mu }_{\mathrm{tot}}=3{\mu }_{\mathrm{B}}$ and ${\mu }_{\mathrm{tot}}=-3{\mu }_{\mathrm{B}}$ 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.

8 pages, 7 figures

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• Muon spin rotation and neutron scattering investigations of the B-site ordered double perovskite Sr2DyRuO6
• Room-temperature ferrimagnetism of anti-site-disordered Ca2MnOsO6
• Evolution of electronic and magnetic properties in a series of iridate double perovskites Pr${}_{2-x}$Sr${}_x$MgIrO${}_6$ ($x$ = 0, 0.5, 1.0)
• Half Metal Transition Driven by Doping Effects in Osmium Double Perovskite
• Spin-valley half-metal in systems with Fermi surface nesting
• Pressure-Driven Transitions in La2CoTiO6: Antiferromagnetic Insulator to Nonmagnetic Metal via Antiferromagnetic Metal in a Double Perovskite Oxide
• Anomalous magnetic behavior and complex magnetic structure of proximate LaCrO3 LaFeO3 system
• Ferromagnetic Mott-Insulating State in Double Perovskites Gd2MgIrO6