un 2 00 6 Electronic structure of Diluted Magnetic Semiconductors Ga 1 − x Mn x N and Ga 1 − x Cr x N

We have undertaken a study of diluted magnetic semiconductors Ga1−xMnxN and Ga1−xCrxN with x = 0.0625, 0.125, using the all electron linearized augmented plane wave method (LAPW) for different configurations of Mn as well as Cr. We study four possible configurations of the impurity in the wurtzite GaN structure to predict energetically most favorable structure within the 32 atom supercell and conclude that the near-neighbor configuration has the lowest energy. We have also analyzed the ferro-magnetic as well as anti-ferromagnetic configurations of the impurity atoms. The density of states as well as bandstructure indicate half metallic state for all the systems. Tc has also been estimated for the above systems. PACS numbers: 75.50.Pp, 71.70.Gm, 85.75-d ‡ Author to whom any correspondence should be addressed.