Half-metallic ferromagnetic and optical properties of YScO3 (Y = Ni, Pd, and Pt) perovskite: A first principles study

In this paper, we investigate the electronic, magnetic, and optical properties of scandium based ternary oxides perovskite YScO3 (Y = Ni, Pd, Pt). We employ the Tran and Blaha modified Becke-Johnson approximation to calculate spin polarization using the density functional theory. Based on the formation energy, we found that our materials are thermodynamically stable (-0.76 eV, -1.3 eV and -1.65 eV for NiScO3, PdScO3 and PtScO3, respectively). The densities of states and spin polarized band structures for spin up (↑) and spin down (↓) channels reveal the half-metallic nature for all studied compounds with Ni/Pd/Pt-d orbitals playing a major role in the valence band. Additionally, all perovskites exhibit ferromagnetic behavior with magnetic moments approximately equal to 3 μB. Moreover, we calculate several optical parameters such as the dielectric constants, refractive index, reflectivity, extinction and absorption coefficients for these compounds. The results suggest that these perovskites might be promising candidates for optical and spintronic devices.