Author/Authors :
Fernلndez Catل، نويسنده , , Geyser and Rojas Lorenzo، نويسنده , , Germلn and Odriozola، نويسنده , , José Antonio and Alvarez، نويسنده , , Luis Javier، نويسنده ,
Abstract :
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.
