Magnetic and electric properties of transition-metal doped wurtzite CdSe from first-principles calculations

The geometrical structures of Cd0.75 TM 0.25 Se(TM = Ti,V,Cr and Mn) are optimized,and then their electric and magnetic properties are investigated by performing first-principles calculations within the generalized gradient approximation for the exchange-correlation function based on density functional theory.Cd 0.75 TM 0.25 Se(TM=Ti and V) are found to have high spin-polarization near 100% at the Fermi level.Cd 0.75 TM 0.25 Se(TM = Cr and Mn) are half-metallic ferromagnets whose spin-polarization at the Fermi level is absolutely +100%.The supercell magnetic moments of Cd 0.75 Cr 0.25 Se and Cd 0.75 Mn 0.25 Se are 4.00 and 5.00 μ B,which arise mainly from Cr-ions and Mnions,respectively.The half-metallicity of Cd 0.75 Cr 0.25 Se is more stable than that of Cd 0.75 Mn 0.25 Se.The electronic structures of Cr-ions and Mn-ions are Cr eg2↑t22g↑and Mn e2g↑t32g↑,respectively.