Magnetic and Electronic Properties of Sr Doped Infinite-Layer NdNiO Supercell: A Screened Hybrid Density Functional Study.

To understand the influence of doping Sr atoms on the structural, magnetic, and electronic properties of the infinite-layer NdSrNiO, we carried out the screened hybrid density functional study on the NdSrNiO ( = 0-2) unit cells. Geometries, substitution energies, magnetic moments, spin densities, atom- and lm-projected partial density of states (PDOS), spin-polarized band structures, and the average Bader charges were studied. It showed that the total magnetic moments of the NdNiO and NdSrNiO unit cells are 37.4 and 24.9 emu g, respectively. They are decreased to 12.6 and 4.2 emu g for the NdSrNiO-Dia and NdSrNiO-Par unit cells. The spin density distributions demonstrated that magnetic disordering of the Ni atoms results in the magnetism decrease. The spin-polarized band structures indicated that the symmetry of the spin-up and spin-down energy bands around the Fermi levels also influence the total magnetic moments. Atom- and -projected PDOS as well as the band structures revealed that Ni(dx2-y2) is the main orbital intersecting the Fermi level. As a whole, electrons of Sr atoms tend to locate locally and hybridize weakly with the O atoms. They primarily help to build the infinite-layer structures, and influence the electronic structure near the Fermi level indirectly.