Understanding the thermodynamic and magnetic properties, remarkable multiple Dirac-cones, and fully spin-polarization in a new half-metal TbNiO3 with R3¯c phase via first-principles

Abstract

Abstract This current investigation builds upon previous results (Ma et al., 2018), which have shown that LaMnO3 is a novel Dirac half metal with multiple Dirac-like cones. In this work, a new R 3 ¯ c phase material, TbNiO3, with 100% spin-polarization and robust multiple Dirac-cones has been focused on. By means of first-principles and quasi-harmonic Debye model, its electronic, magnetic and thermodynamic properties have been studied, and also, the effects of uniform strain and on-site Coulomb interaction U on its electronic structures have been discussed. Moreover, the magnetic states, including FM, NM, and AFM, were fully considered in a 1 × 1 × 1 unit cell and two superlattice cells, i.e., 1 × 1 × 2 and 2 × 2 × 1 systems. We hope this work will trigger further research about R 3 ¯ c type Dirac half-metallic materials with multiple Dirac cones in experimental and theoretical regions.