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

The geometrical structures of Cd_0.75TM_0.25Se (TM= Ti, V, Cr and Mn) are optimized, and then their electric andmagnetic properties are investigated by performingfirst-principles calculations within the generalized gradientapproximation for the exchange--correlation function based ondensity functional theory. Cd_0.75TM_0.25Se (TM = Ti and V)are found to have high spin-polarization near 100% at the Fermilevel. Cd_0.75TM_0.25Se (TM = Cr and Mn) are half-metallicferromagnets whose spin-polarization at the Fermi level isabsolutely +100%. The supercell magnetic moments ofCd_0.75Cr_0.25Se and Cd_0.75Mn_0.25Se are 4.00 and5.00~μ_B, which arise mainly from Cr-ions and Mn-ions,respectively. The half-metallicity of Cd_0.75Cr_0.25Se ismore stable than that of Cd_0.75Mn_0.25Se. The electronicstructures of Cr-ions and Mn-ions are Cr e_g²↑t_2g²↑ and Mn e_g²↑t_2g³↑, respectively.