A first principles investigation of stacking fault energies and bonding inwurtzite materials

Basal plane stacking fault energies for GaN, AIN, InN and BeO are calculate d using density functional theory. A relation which links the stacking faul t energy to a parameter of the material is sought in order to explain the d ifferent stacking fault concentrations observed in each material. An invest igation into fully relaxed structures shows that the formation energy is lo wer in materials with higher c/a ratios. A Mulliken population analysis sho ws that for the case of the group-III nitrides the stacking fault energy in creases monotonically with increasing Mulliken charge.