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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.

frontiers in chemistry

Computational Insights Into the Electronic Structure and Magnetic Properties of Rhombohedral Type Half-Metal GdMnO3 With Multiple Dirac-Like Band Crossings