Substitutional adsorption mechanism and controllable magnetic properties of Mn on PbTe(1 1 1) surface

Highlights: ► Mn atoms prefer to substitute Pb atoms in the 2nd layer and form a Mn substitutional (√(3)×√(3))R30° superstructure. ► The magnetic properties of the Mn/PbTe system is strain-dependent. ► An substitutional adsorption mechanism is found for Mn deposition on the PbTe(1 1 1) surface. - Abstract: Adsorption of Mn adatom on PbTe(1 1 1) surface is investigated by first-principle calculations. A subsurface substitutional adsorption mechanism is found. Mn-Te bond is stronger and shorter than Pb-Te bond. This leads to competition. Because of stronger Mn-Te bond, Mn atoms prefer to be deep into bulk crystal in order to maximum the number of Mn-Te bond. But the Mn-Te bonds cannot relax to gain their maximum strength because of the rigidity of the bulk crystal. At the outmost surface layer Mn atoms can relax maximum but the number of Mn-Te bond is only half of that in bulk. The 2nd layer is the best choice and Mn atoms prefer to form a (√(3)×√(3))R30° pattern, in well agreement with recent experimental work. More importantly, its magnetic state is strain-dependent and this opens a new avenue to fabricate spintronics and spin caloritronics with a high tunneling magnetothermopower based on PbTe.