A DFT study of electronic interactions in Ti:AlN: GGA and GGA + U approaches

Abstract With the aim to discover new diluted magnetic semiconductors, the present study describes the use of first principles calculations that were performed to study Ti doped AlN in search of potential functional materials. Based on our calculations, the structural, electronic and magnetic properties of the material revealed that Ti substituted on cationic sites introduces ferromagnetic ground state in the host. In addition to using the standard GGA approximation, Hubbard correction was also applied, which revealed an increase in magnetic moment as well as opening of band gap due to shift of Ti - 3 d states towards valance band. The analysis of structural optimization and density of states indicated the presence of 3 d - 3 d superexchange electronic interaction mediated through p - d hybridization between Ti - 3 d and N - 2 p . The findings of this work predicted Ti : AlN to be a wide band gap n-type high Curie temperature ferromagnetic semiconductor, making it a potential candidate for applications in future spintronics devices.