First-principles materials design of CuAlO2 based dilute magnetic semiconducting oxide

The electronic structures and the magnetic properties of dilute magnetic semiconductors (DMSs) based on transparent semiconducting oxide CuAlO2 are calculated by using the Korringa-Kohn-Rostoker method combined with the coherent potential approximation within the local density approximation. We see from the results that we can expect to obtain the half-metallic and high-spin ferromagnetic state is expected to be stable in Mn-, Fe-, Co- and Ni-doped CuAlO2.