Limited Ferromagnetic Interactions in Monolayers of MPS₃ (M = Mn and Ni).

ABSTRACT: We present a systematic study of the electronic and magnetic properties of two-dimensional ordered alloys, consisting of two representative hosts (MnPS₃ and NiPS₃) of transition metal phosphorus trichalcogenides doped with 3d elements. For both hosts, our DFT + U calculations are able to qualitatively reproduce the ratios and signs of all experimentally observed magnetic couplings. The relative strength of all antiferromagnetic exchange couplings, both in MnPS₃ and in NiPS₃, can successfully be explained using an effective direct exchange model: it reveals that the third-neighbor exchange dominates in NiPS₃ due to the filling of the t_2g subshell, whereas for MnPS₃, the first-neighbor exchange prevails, owin

SUBMITTER: Autieri C 

PROVIDER: S-EPMC9037203 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature