Charge-transfer molecular dynamics of aluminium nitride

Charge-transfer molecular dynamics simulations of AlN were performed in the microcanonical ensemble with a non-stoichiometric and defective system in order to achieve a realistic representation of the material. Structural properties and the infrared and nuclear magnetic resonance spectra were calculated. The results suggest that the degree of non-stoichiometry and the population of defects may produce considerable effects on the experimental studies using IR and 27Al NMR techniques.