First-principle study of Mn adsorption on ZnO 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 ( 1 0 1 ¯ 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.