Re/Os-doping induced insulator-to-half metal transition and magnetic anisotropy energy in Lu2NiIrO6

Abstract

The effects of Re/Os-substitution at the Ir-site on the physical behavior of the Lu${}_2$NiIrO${}_6$ through DFT simulations are studied. A ferrimagnetic (FiM) Mott-insulating state is evident in the pristine one due to unusual $J_{eff}=\frac{1}{2}$. In doped systems, from various spin orientations, the FiM-I state is found to be the stable one with an insulator-to-metal transition evident in both doped motifs. The spin moment ($m_s$) on the Ni/Ir/Re/Os ions confirms the valence state of ＋ 2/$+4$/$+5$/$+5$. Surprisingly, Ir turns out to be in a $+3$ in both doped cases as $m_s$ becomes almost zero ($-$0.08/$-0.10{\mu }_B$). The predicted Curie temperature ($T_C$) for the pristine system is 214 K accompanied by a significant magnetic anisotropy energy (MAE) constant (K) of 0.80$\sim \times 10^9$ erg/cm${}^3$ owing to the easy c-axis. Finally, a minor reduction in the $T_C$ and MAE in the doped ones is observed due to a slight decrease in structural distortions.