Coexistence of parabolic and linear band crossings and electron-doped spin-gapless properties in rhombohedral type YbBO3

Abstract

Very recently, a novel Dirac half-metal has been investigated in the perovskite-type lanthanum manganite (LaMnO3) by Ma et al. [1] and the half metallicity with 100% spin polarization is discovered. More remarkably, multiple linear Dirac crossings are observed around the Fermi energy level in the spin-up direction. Inspired by this work, another perovskite-type material YbBO3, which has been synthesized before, is investigated by first principles calculation. Results confirm the presence of half metallicity in this material with also multiple Dirac-like linear and parabolic band crossings around the Fermi level. The estimated Curie temperature is 469.4 K and the mechanic and dynamic stabilities have been verified. Besides, the elastic anisotropy is revealed with the directional dependent Young’s modulus and shear modulus, together with the acoustic wave properties. The effect of the uniform strain, electron doping and spin-orbital coupling on the electronic structures have been also accessed. In particular, nearly spin-gapless semiconducting behavior with linear or parabolic energy dispersions is obtained by electron doping. Moreover, several thermodynamic properties have been examined under temperature from 0 to 500 K and pressure from 0 to 5 GPa. In combination, we expect YbBO3 can attract more research attention and even facilitate the spintronic application.