Electronic and magnetic properties of Cu- and Ag-doped aluminium nitrides: An ab initio study

We performed the ab initio calculations on the electronic and magnetic characteristics of two transition-metal ions (Ag, Cu)-doped aluminium nitrides by the spin-polarised full-potential linearised augmented plane wave method. A structural distortion has been introduced by doping. The Cu- and Ag-doped aluminium nitrides are both p-type and spin polarised with a total magnetic moment of nearly 2·0 μB per dopant. The Cu- and Ag-doped aluminium nitrides were stable at ferromagnetic ground state that can be interpreted by the p–d hybridisation mechanism. The electronic states around the Fermi energy are resulted from strong hybridisation between d states of the transition-metal ions and p states of the neighbouring ions. The Cu- and Ag-doped aluminium nitrides with half-metallic ferromagnetism are predicted to be promising dilute magnetic semiconductors for spintronic applications.