Theoretical calculation of magnetic structure variation in Pr5Ni2Si3

The variation of magnetization with temperature of the Pr5Ni2Si3 compound was calculated using a nearest neighbor exchange interaction approximation. Pr atoms, which are the only element in this compound with a net magnetic moment, were classified into three types based on the number of nearest neighbor exchange interactions. The expected magnetization versus temperature curve for each type of Pr atom was calculated using the Brillouin function, as well as the average magnetization versus temperature curve for the entire unit cell. The results show that the “corner” atoms exhibit very different behavior from that of the other types of Pr atoms on the “center” or “edge” sites. This is due to the broken symmetry in exchange interaction at the corner site due to interactions with atoms from outside the unit cell that are in closer proximity than atoms within the unit cell. This is considered to be the cause of a second magnetic phase transition observed at a lower temperature than the Curie temperature