Band Structure of Magnetic Layered Semiconductor NiPS₃

Abstract

The self-consistent band structures of nickel chalcogeno-phosphate NiPS₃ are calculated for three kinds of magnetic structures. By comparing the total energies, the experimentally observed magnetic structure proves to be stable. The main features of the band structure for that magnetic structure are the following: the indirect band gap is 0.5 eV; the lower conduction bands originate mainly from the P 3s, S 3p and down-spin Ni 3d e_g states; the Ni 3d band splits into four narrow groups and all of them lie near the Fermi level; the magnetic moment of a Ni ion is 1.03 μ_B. It is evident from this result that the Ni 3d bands have a considerable effect on various physical properties such as intercalation capacity.