Abstract
In this report, a systematic density functional theory based investigation to explain the character of nitrogen vacancies in structural, electronic and magnetic properties of Ce doped wurtzite AlN is presented. The work demonstrates the modification in the properties of the material upon doping thereby addressing dopant concentration and inter-dopant distance. The presence of anionic vacancy reveals spin polarization and introduction of magnetic character in the structure. The doping produced the magnetic character in the material which was of ferromagnetic nature in most cases except the situation when dopants separated by largest distance of 5.873Å. The calculated values of total energy and exchange energy suggested the configuration including CeAl–VN complex is more favorable and exhibits ferromagnetic ordering.
•Ce doped AlN with and without nitrogen vacancy.•Dopant at nearest neighbor site introduce ferromagnetism.•CeAl–VN complex is favorable in Ce:AlN.