Magnetic and transport properties of polar metal LiOsO3 based junction

Abstract

In this study, we investigate the electronic, magnetic, and transport properties of the polar metal LiOsO${}_3$, focusing on the interplay between its crystalline structure, magnetic order, and spin–orbit coupling (SOC). Using a combination of density functional theory (DFT) and the non-equilibrium Green’s function (NEGF) method within the Landauer–Büttiker framework, we analyze the effects of LiOsO${}_3$’s ferroelectric-like structural transition from a high-temperature centrosymmetric phase to a low-temperature non-centrosymmetric phase on its conductivity. Our calculations reveal that LiOsO${}_3$ is a weakly correlated material ($U/W<1$) and that the structural transition has negligible impact on its electronic and transport properties, with both phases exhibiting high conductance. This finding contrasts with the experimentally observed bad metallicity. However, introducing an antiferromagnetic configuration significantly reduces the conductance, bringing it closer to experimental values. We show that this magnetic order remains stable even in the presence of SOC. By increasing the spacer thickness in a Cu/LiOsO${}_3$/Cu(111) junction, we observe a drop in conductance by an order of magnitude. Finally, Spin-spiral calculations indicate that the system favors a non-collinear magnetic ground state over a collinear configuration, providing an explanation for the absence of magnetic order in experimental observations. The combination of non-collinear magnetic ordering and the strong SOC of osmium suggests that LiOsO${}_3$ is a promising candidate for spintronic applications. These results provide new insights into the complex relationship between structural, electronic, and magnetic properties in polar metals.