Half-metallic property with Dirac-like crossings in synthesized rhombohedral-type PrNiO3 material and influence of uniform strain, hole and electron doping, and spin-orbit coupling on its electronic structures

Abstract Several R 3 ¯ c Dirac half-metallic materials have been proposed and investigated based on first principles. A certain energy value in one spin channel with a clear band gap in the other spin channel leads to the half-metallic properties of these materials and multiple linear band dispersions (Dirac-like crossings) around the Fermi level for fast and low energy consumption electron transmission. In this work, a material synthesized in a prior experiment, PrNiO3, was found to be a novel half-metallic material with multiple Dirac-like band dispersions according to the first principles. In this work, four magnetic states, i.e., ferromagnetic (FM), nonmagnetic (NM), and antiferromagnetic (AFM-1 and AFM-2) are considered in the 1 × 1 × 1 unit cell of PrNiO3. Two cases of superlattices, 1 × 1 × 2 and 2 × 2 × 1, were built to study the most stable magnetic state of these systems. We found that the FM is the most stable magnetic state for the 1 × 1 × 1, 1 × 1 × 2, and 2 × 2 × 1 systems. The effects of uniform strain, hole and electron doping, and spin-orbit coupling on its electronic structures were discussed in detail. We hope this work can encourage more experimental and theoretical research on R 3 ¯ c -type half-metallic materials with multiple Dirac-like band dispersions.