Ab initio study of rhombohedral ErMnO3 as a high Tc half-metal with multiple Dirac cones and promising applications in spintronics

Abstract

Abstract Advanced materials with high spin polarization and Dirac features have attracted widespread attention due to their potential applications in the field of spintronics. But this type of material is still very rare, especially for three-dimensional bulk materials. In this manuscript, via first-principles, we predicted a new rhombohedral type material ErMnO3. Remarkably, this material possesses the following excellent characteristics: (1) robust half-metallic properties, (2) multiple Dirac-cones, (3) strong resistance to the spin-orbit coupling, (4) high Curie temperature and (5) very resistant to the hole and electron doping. Therefore, ErMnO3 could potentially have broad application prospects in spintronics. Also, to better understand the specific behaviors of ErMnO3 under extreme conditions as high temperature or pressure, we further investigated its thermodynamic properties through the quasi-harmonic Debye model.