Structural, Electronic and Magnetic Properties of Zinc-Blende Ga1−xTMxN (TM = Cr, Mn, Fe, V)
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In this paper, we present a theoretical study of structural, electronic and magnetic properties for zinc-blende Ga1−xTMxN(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=0.25, x=0.50. Also, the role of p–d hybridisation is analysed by partial (PDOS) and total density of states (TDOS). The magnetic moment of Ga1−xTMxN has been studied by increasing the concentration of TM atom. The TM atom is the most important source of the total magnetic moment in these alloys, while the contributions from Ga and N are minor. In addition our results verify the half-metallic ferromagnetic character of TM doped GaN.
KeywordsFirst-principales calculations Diluted magnetic semiconductor GaN Transition metals Magnetic moment
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