Abstract
In this paper, the electronic, structural, and magnetic properties of transition metal (TM) (V, Cr, Mn, Fe, Co, Ni, Cu)-doped CdSe are investigated using first-principles calculations within the density functional theory (DFT) and the local density approximation (LDA) in connection with the Korringa–Kohn–Rostoker coherent potential approximation (KKR–CPA) implemented in the AKAI MACHIKANEAMA code. The 3d level locations of majority spin of those magnetic ions are studied. The spin–spin interaction at low concentration between magnetic impurities leads to ferromagnetic behavior. While the increase of TM concentration beyond 10 % leads to antiferromagnetic interactions between the magnetic ions, which suppress the ferromagnetism. Magnetic stability and Curie temperature are also calculated for different TM doping. And finally, two TMs are chosen to make a codoping in CdSe semiconductor material.
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