First-principle study of Mn adsorption on ZnO (101¯0) surfaces: Structural and magnetic properties

First-principle calculations based on density-functional theory have been implemented to study the structural and magnetic properties of Mn adsorption on ZnO (101¯0) surfaces. It is found that Mn adatoms prefer to reside at the bridge position of the broken Zn–O dimer, which induces a little charge to transfer from the O atom to the Mn and Zn atoms. At 0.5 ML coverage, our calculated results show that the ground magnetic ordering is antiferromagnetic and the antiferromagnetic coupling diminishes rapidly when the two Mn ions depart from each other. At 1 ML coverage, the system shows robust antiferromagnetism because Mn clusters were formed.

► We researched the surface rearrangement of one Mn atom adsorption on the ZnO (101¯0) surface. ► The distance between Mn atoms is a key factor in controlling magnetic ordering. ► At high coverage, Mn atoms tend to assemble together and form Mn clusters.