Effects of substitutions of C atoms by Al and N in the w-AlN compound

Abstract

We present ab-initio calculations in the pseudopotential approximation for the carbon atoms substitutions by aluminium and nitrogen sites at the AlN compound in wurtzite phase. Structural parameters for the AlN with and without carbon were optimized. Subsequently, the electronic and magnetic properties are determined by the density of states (DOS). Also it was determined that Carbon substitutions (AlN:C) are quite stable. This substitution exhibits magnetic properties, indicating that these compounds are good candidates for possible application in diluted magnetic semiconductors, spin injectors, and other spintronics applications.