Using the first-principles density functional approach, we investigate a material Pr2MgIrO6 (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-5d and Pr-4f 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 [Pr2−xSrxMgIrO6]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 μtot=3μB and μtot=−3μB 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.
@article{arxiv.1407.3408,
title = {Possible Half Metallic Antiferromagnetism in a Double Perovskite Material with Strong Spin-Orbit Couplings},
author = {Madhav P. Ghimire and Long-Hua Wu and Xiao Hu},
journal= {arXiv preprint arXiv:1407.3408},
year = {2016}
}