Open AccessAB INITIO CALCULATION OF ADSORPTION POSITION EFFECT ON MAGNETIZATION REDISTRIBUTION IN P-DOPED SILICENE
Author(s) -
Aleksandr Prokhorenko,
Yuri Gnidenko,
Yuri Chibisov,
Yuri Chibisova
Publication year - 2021
Language(s) - English
Resource type - Conference proceedings
DOI - 10.29003/m2490.mmmsec-2021/124-127
Subject(s) - silicene , adsorption , ab initio , condensed matter physics , materials science , doping , silicon , atom (system on chip) , magnetization , magnetic moment , redistribution (election) , chemical physics , chemistry , magnetic field , physics , optoelectronics , quantum mechanics , organic chemistry , politics , computer science , political science , law , embedded system
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.