Crystal and spin structure of hexagonal NiS (a), and near-neighbour coordinations of S and Ni atom (b). The Ni and S atoms have been represented by blue (small) and yellow (big) balls in the figure. The unit cell are labeled by gray solid lines while the Ni atoms plane is also shown with the dashed line. In addition, the spin directions of Ni atoms are also labeled by arrows.
Band gap, magnetic moment, volume, and c/a in hexagonal-NiS as a function of different U-J parameters. Horizontal lines mark the experimental value.
Volumes energies curves of different magnetic states of hexagonal NiS calculated by PBE (a) and PBE+U (U = 4.5 eV) (b) method. The results of LDA(LDA+U) (not shown) are quite similar to PBE(PBE+U) results.
The energy bands and density of states for ground state of hexagonal NiS calculated by different methods: LDA (a), PBE (b), LDA+U(U = 4.5 eV) (c), and PBE+U(U = 4.5 eV) (d).
The projected density of states of hexagonal NiS calculated by PBE (upper) and PBE+U (U = 4.5 eV) (down) method. The results of LDA(LDA+U) (not shown) are similar to PBE(PBE+U) results.
The magnetic moment of nickel atoms, structural parameters of hexagonal NiS in groundstate is calculated using different methods. The experimental results for antiferromagnetic phase are also listed for comparison.
The calculated elastic properties of NiS by different methods. All results are reported in GPa. The experimental results are also included for comparison.
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