Electronic and magnetic properties of second main-group and secondsub-group metals substitution for Al in delafossite CuAlO₂

A systematic theoretical investigation has been carried out for the structural, electronic and magnetic properties of second main-group and second sub-group metals substitution for Al in delafossite CuAlO₂in the framework of density functional theory. The structural parameters and formation energies were calculated and discussed. The appearance of enhanced p-type conductivity after doping has been analyzed.Moreover, it is shown that all dopants have relatively large magnetic moments, but their ferromagnetic states are unstable, showing that their potential application in dilute magnetic semiconductors is not applicable.