Density functional theory study of small bimetallic Mn-Fe clusters

作者：Feng Cui Ju^*; Cai Li Li

来源：Physica B: Condensed Matter , 2014, 454: 210-216.

DOI：10.1016/j.physb.2014.07.082

• Density-functional theory
• Mn-Fe cluster
• Magnetism
• Electronic property

Geometric and electronic properties of MnxFey (x + y <= 6) clusters have been investigated in the framework of all-electron density-functional theory, It can be seen that the stability of pure Mn-x clusters is enhanced by the addition of the Fe atoms. The MnxFey clusters undergo a change in magnetic behavior from ferrimagnetic orderings for the MnxFe (x <= 5) clusters to ferromagnetic orderings for MnxFey (2 <= x <= 4, 2 <= y <= 4) and then ferrimagnetic orderings for MnFey (y <= 5) clusters. The maximum of the total spin moments correspond to the MnxFe2 (x <= 4) composition, which is found to be independent of the cluster size. The transition range of the magnetic orderings from ferromagnetic to ferrimagnetic for MnxFey clusters is altered by changing Mn:Fe ratio. The Mn-Fe bond lengths correlate closely with the spin moments of the Fe, Mn atoms and the total spin moments. Fe atoms mix with Mn at every composition, while Mn atoms prefer to segregate at high Fe content. The charge transfers between Mn and Fe atoms are very little, there are internal electron transfers from 4s to 3d and 4p states in Mn and Fe atoms.

• 出版日期2014-12-1