Computational Insights Into the Electronic Structure and Magnetic Properties of Rhombohedral Type Half-Metal GdMnO(3) With Multiple Dirac-Like Band Crossings

In spintronics, half-metallic materials (HMMs) with Dirac-like cones exhibit interesting physical properties such as massless Dirac fermions and full spin polarization. We combined first-principles calculations with the quasi-harmonic Debye model, and we proposed that the rhombohedral GdMnO(3) is an HMM with multiple linear band crossings. The physical properties of GdMnO(3) were studied thoroughly. Moreover, the changes of multiple linear band crossings and 100% spin polarization under spin-orbit coupling as well as the electron and hole doping were also investigated. It is noted that such spin-polarized HMMs with linear band crossings are still very rare in two-dimensional and three-dimensional materials.