First-principles investigations of optical spectra of rock-salt Cd1-xMnxO alloys, TB-mBJ calculations

Abstract

In this work, the optical properties of Cd1−xMnxO alloys in the rock-salt phase were studied at zero-pressure using Full-Potential Linearized Augmented Plane Wave method (FP-LAPW) in the framework of the spin polarized Density Functional Theory (SP-DFT). The calculations were performed using the Tran-Blaha-modified Beck Johnson potential (TB-mBJ). The deviation of the calculated lattice parameter is less than 1 % from the experimental results. The optical spectra of Cd1−xMnxO were studied and discussed. Analysis of the optical spectra shows that the interest optical parameters are influenced by alloying MnO and CdO. Cd1−xMnxO for other Mn concentrations shows a good optical absorption in wide photon energy. The static dielectric constant ε1(0) is about 3.78 for CdO and 3.33 for MnO, those results are in good agreement with the experimental data,ε1(0) are 3.48, 3.44, 3.62, for x = 0.25, 0.50, 0.75, the variation is not monotonic. The static refractive index n(0) are 1.94 for CdO, and 1.94 for MnO which is a good results compared with the experimental data 1.85[1] and 2.11[2]. n(0) become 1.85, 1.86, 1.90 for x = 0.25, 0.50, 0.75. As one goes from CdO to, 0.25, to 0.50, to 0.75, to MnO, the static dielectric constant ε1(0) varied from 3.78, to 3.48, to 3.44, to 3.62, to3.33. The R(ω), n(ω), L(ω) spectra are similar for various compositions x with small differences in details.