Abstract
We have studied the spin-polarized electronic structure of GaN codoped with transition metal (TM) atoms Mn and Cr, with different possible geometrical sites for the dopants, to determine the most favored geometry. The variations in the band structure, density of states, and TM site magnetic moment are analyzed for these geometries. Parallel and antiparallel spin configurations are energetically compared for all the geometries and it is observed that the parallel spin configuration with near neighbor substitution of TM atoms is the most favorable. Our results indicate that Ga(MnCr)N is a prospective candidate as a spintronics material to work at room temperature.
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