The adsorption of one monolayer Fe atoms on an ideal GaAs (100) surface is studied by using the self-consistent tight-binding linear muffin-tin orbital method. The Fe adatom chemisorption on Ga- and As-terminatedsurfa...The adsorption of one monolayer Fe atoms on an ideal GaAs (100) surface is studied by using the self-consistent tight-binding linear muffin-tin orbital method. The Fe adatom chemisorption on Ga- and As-terminatedsurface are considered separately. A monolayer of S atoms is used to saturate the dangling bonds on one of the supercellsurfaces. Energies of adsorption systems of an Fe atom on different sites are calculated, and the charge transfers areinvestigated. It is found that Fe-As interaction is stronger than Fe-Ga interaction and Fe atoms prefer to be adsorbed onthe As-terminated surface. It is possible for the adsorbed Fe atoms to sit below the As-terminated surface resulting inan Fe-Ga-As mixed layer. The layer projected density states are calculated and compared with that of the clean surface.展开更多
The adsorption of a half monolayer of Mg atoms on the Si（100）-（2×1） surface is studied by using the self-consistent tight binding linear muffin-tin orbital method.Energies of the adsorption systems of Mg atom...The adsorption of a half monolayer of Mg atoms on the Si（100）-（2×1） surface is studied by using the self-consistent tight binding linear muffin-tin orbital method.Energies of the adsorption systems of Mg atoms on the different sites are calculated.It has been found that the adsorbed Mg atoms are more favorable on the cave site above the surface than any other sites on the Si（100）-（2×1） surface and a metastable shallow site also exists above the surface.This is in agreement with the experimental results.The charge transfer and the layer projected density of states are also studied.展开更多
文摘The adsorption of one monolayer Fe atoms on an ideal GaAs (100) surface is studied by using the self-consistent tight-binding linear muffin-tin orbital method. The Fe adatom chemisorption on Ga- and As-terminatedsurface are considered separately. A monolayer of S atoms is used to saturate the dangling bonds on one of the supercellsurfaces. Energies of adsorption systems of an Fe atom on different sites are calculated, and the charge transfers areinvestigated. It is found that Fe-As interaction is stronger than Fe-Ga interaction and Fe atoms prefer to be adsorbed onthe As-terminated surface. It is possible for the adsorbed Fe atoms to sit below the As-terminated surface resulting inan Fe-Ga-As mixed layer. The layer projected density states are calculated and compared with that of the clean surface.
文摘The adsorption of a half monolayer of Mg atoms on the Si（100）-（2×1） surface is studied by using the self-consistent tight binding linear muffin-tin orbital method.Energies of the adsorption systems of Mg atoms on the different sites are calculated.It has been found that the adsorbed Mg atoms are more favorable on the cave site above the surface than any other sites on the Si（100）-（2×1） surface and a metastable shallow site also exists above the surface.This is in agreement with the experimental results.The charge transfer and the layer projected density of states are also studied.
