Spin and orbital magnetism in XMg8(X=Sc-Ni): a relativistic density functional theory study

Abstract

ABSTRACTThe electronic structure and magnetic properties in the transition metal atoms doped Mg8 metal cluster are investigated using a full potential local orbital method in the framework of relativistic density functional theory. We identify Fe@Mg8, Co@Mg8 and Ni@Mg8 with both high stability and large spin magnetic moment as magnetic superatoms. We have indicated that the spin-orbit coupling changes the magnetic properties of TM@Mg8 clusters. Significant orbital contributions to magnetic moments in these clusters are recognised while the spin moments are unaffected. We found that V and Co doped in Mg8 cluster show substantial orbital moments compared to the almost quenched orbital moments for the other 3d-transition metal adatoms embedded into the square antiprism Mg8 cluster . The orbital polarisation corrections were been used to adequate description of the orbital moment. We also found that these clusters follow superatomic picture.