Theoretical study on the electronic structures and magnetism of Fe3Si intermetallic compound

The electronic structures and magnetism of Fe3Si intermetallic compounds have been investigated by using first principle methods based on plane-wave pseudo-potential theory. The calculated cohesive energy and heat of formation indicated that Fe3Si intermetallic compounds have the strong alloying ability and high structural stability. The calculation of band structure shows that the Fe3Si has characteristics of metal, whose bonding modes are covalence bond and metallic bond. Ferromagnetic properties of it are attributed to the 3d states of the Fe atoms. The difference in local moments of Fe[A,C] and Fe[B] is due to the exchange interaction between Fe[A,C] and Fe[B] and the electrons transfer from Fe[B] atoms to Fe[A,C] atoms.

► The heat of formation of Fe3Si is negative, which means that it is energetically stable.
► Fe3Si compound also shows the characteristic of metal.
► Ferromagnetic properties of it are attributed to the 3d states of the Fe atoms.
► There is a difference in local moments between Fe[A,C] and Fe[B].