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

Combining ab‐initio and machine learning techniques for theoretical simulations of hard nitrides at extreme conditions

“…Although cubic Ti 1−x Al x N systems have historically been modelled successfully using the PBE GGA approach for the exchange-correlation potential [96,97], making the assumption that the same will hold for the Al-rich phases of both B1 and B4 Ti 1−x Al x N anything but certain, given their semiconducting nature. On the contrary, studies about Ti impurities in w-AlN commonly make use of higher order functionals to accurately model the Ti 3d electrons [98,99,100]. Therefore, I have conducted a thorough study of the electronic structure and relative stability of Ti 1−x Al x N comparing PBE GGA to the computationally demanding, but accurate hybrid HSE06 functional with a range separation parameter of µ = 0.2 Å −1 .…”