Nitride Semiconductor Doped with Transition Metal

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In this work, we present a theoretical study of structural, electronic, magnetic and optical properties for zinc-blende :Ga1¿xT MxN, Al1¿xT MxN and In1¿xT MxN(TM=Cr, Fe, Mn, V) using the full-potential augmented plane wave (FP-APW) method with local spin density approximation (LSDA). We have analysed the dependence of structural parameters values on the composition x in the range of x=0.125, x=0.25, x=0.50, x=0.75, we found existence of deviation from Vegard¿s law. Our calculations also verify the half-metallic ferromagnetic character of TM doped GaN, AlN and InN. Also, the role of p-d hybridization is analyzed by partial (PDOS) and total density of stat (TDOS).