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

Abstract

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 densityfunctional theory. It is found that all of the geometry-optimized systems with thedopant atom replacing O in MgO exhibit half-metallic ferromagnetic propertiesregardless of metal or non-metal doping, and this agrees well with other theoreticalcomputations. However, because of the high formation energy of metal atomssubstituting for O atoms, we have calculated metal atom substitution for theMg atom in MgO. We found that this system has a paramagnetic state and theformation energy is much lower than that of the former case. Finally, we haveperformed calculations for MgO doped with an F atom which shows a metallicbehavior.