Density functional investigation of the magnetic properties of PbMBO4 (M=Cr, Mn, Fe)

Mapping analysis based on first principles density functional theory calculations was carried out to examine the spin exchange interactions of PbMBO4 (M=Cr, Mn, Fe), in which chains made up of edge-sharing MO6 octahedra are interconnected by BO3 and PbO4 groups. The dominant spin exchange interaction of PbMBO4 is calculated to be the intra-chain spin exchange, hence predicting a Heisenberg uniform chain model for the description of the magnetic properties of PbMBO4 in agreement with experiment. In reproducing the magnetic properties of PbMBO4, a substantially small on-site repulsion is found necessary for M=Cr compared with that required for M=Mn and Fe.