ABSTRACT
Spin-gapless semiconductors (SGSs) with Dirac-like band crossings may exhibit massless fermions and dissipationless transport properties. In this study, by applying the density functional theory, novel multiple linear-type spin-gapless semiconducting band structures were found in a synthesized R 3 - c -type bulk PdF3 compound, which has potential applications in ultra-fast and ultra-low power spintronic devices. The effects of spin-orbit coupling and on-site Coulomb interaction were determined for the bulk material in this study. To explore the potential applications in spintronic devices, we also performed first-principles combined with the non-equilibrium Green's function for the PdF3/Ga2O3/PdF3 magnetic tunnel junction (MTJ). The results suggested that this MTJ exhibits perfect spin filtering and high tunnel magnetoresistance (~5.04 × 107).
ABSTRACT
Very recently, experimentally synthesized R{\bar 3}c phase LaCuO3 was studied by Zhang, Jiao, Kou, Liao & Du [J. Mater. Chem. C (2018), 6, 6132-6137], and they found that this material exhibits multiple Dirac cones in its non-spin-polarized electronic structure. Motivated by this study, the focus here is on a new R{\bar 3}c phase material, AgCuF3, which has a combination of multiple Dirac cones and 100% spin polarization properties. Compared to the non-spin-polarized system LaCuO3, the spin-polarized Dirac behavior in AgCuF3 is intrinsic. The effects of on-site Coulomb interaction, uniform strain and spin-orbit coupling were added to examine the stability of its multiple Dirac cones and half-metallic behavior. Moreover, the thermodynamic properties under different temperatures and pressures were investigated, including the normalized volume, thermal volume expansion coefficient, heat capacity at constant volume and Debye temperature. The thermal stability and the phase stability of this material were also studied via ab initio molecular dynamic simulations and the formation energy of the material, respectively.
ABSTRACT
We apply First-principles theory to study the electronic structure as well as the magnetic and mechanical characteristics of YRhTiGe, a newly-designed Y-based quaternary equiatomic Heusler compound. This compound is half-metallic in nature with a ferromagnetic ground state. The total magnetic moment of YRhTiGe is 2 µB and it obeys the Slater-Pauling rule, Mt = Zt - 18, where Mt and Zt are the total magnetic moment and total number of valence electrons, respectively. The magnetic and half-metallic behaviors at its equilibrium and strained lattice constants have been discussed in detail. In addition, for FM-type YRhTiGe, its polycrystalline mechanical features such as Poisson's ratio, Lame constants, Kleinman parameter and hardness, are also computed according to the well-known Voigt-Reuss-Hill approximation. We investigate the mechanical anisotropy of YRhTiGe using the directional dependences of the Young's modulus and the shear modulus. Finally, we prove this compound is structurally and mechanically stable. This theoretical investigation provides further insight into the application of Y-based compounds as spintronic materials.
