An investigation of the electronic properties of MgO doped with group III, IV, and V elements: trends with varying dopant atomic number

摘要

The electronic properties and the trends with varying dopant atomic number of III, IV, and V main group elements in MgO have been investigated using density functional theory. It is found that all of the geometry-optimized systems with the dopant atom replacing O in MgO exhibit half-metallic ferromagnetic properties regardless of metal or non-metal doping, and this agrees well with other theoretical computations. However, because of the high formation energy of metal atoms substituting for O atoms, we have calculated metal atom substitution for the Mg atom in MgO. We found that this system has a paramagnetic state and the formation energy is much lower than that of the former case. Finally, we have performed calculations for MgO doped with an F atom which shows a metallic behavior.