The electronic, magnetic and optical properties of Ni-doped CdSe diluted magnetic semiconductors have been explored by density functional theory-based FPLAPW method as incorporated in the Wien2k code. The band structure and density of states analysis for up spin channel and down spin channel illustrate half-metallic ferromagnetic behaviour. The calculated values of the band gap in an insulating channel (down spin channel) increases from 0.4 to 0.8 eV with increasing the doping concentration of Ni from 6.25 to 25%. The magnetic moment of Ni decreases and magnetic moment on nonmagnetic side increases, which shows the strong pd-hybridization. Furthermore, the optical properties are characterized in terms of dielectric constants, refractive index, extinction coefficient, absorption coefficient and optical loss factor. The static values of the dielectric constant and refractive index are consistent with each other.

中文翻译：

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第一性原理法研究低浓度 Ni 掺杂 CdSe 的电学、光学和磁学特性

Ni 掺杂的 CdSe 稀磁半导体的电子、磁性和光学特性已经通过基于密度泛函理论的 FPLAPW 方法进行了探索，该方法包含在 Wien2k 代码中。上自旋通道和下自旋通道的能带结构和态密度分析说明了半金属铁磁行为。随着 Ni 的掺杂浓度从 6.25% 增加到 25%，绝缘沟道（向下自旋沟道）中带隙的计算值从 0.4 eV 增加到 0.8 eV。Ni的磁矩减小，非磁性侧的磁矩增大，显示出强烈的pd杂化。此外，光学特性的特征在于介电常数、折射率、消光系数、吸收系数和光损耗因数。