AB INITIO CALCULATION OF ADSORPTION POSITION EFFECT ON MAGNETIZATION REDISTRIBUTION IN P-DOPED SILICENE

Abstract

The behavior (substitution and adsorption) of a phosphorus atom on the surface of silicene is studied using quantum mechanical calculations. The most favorable positions, binding energy and activation of the phosphorus diffusion barrier have been established. The change in the local magnetic moment of the phosphorus atom is described depending on its position and the position of the surrounding silicon elements.