Study of magnetic and optical properties of Zn _{1− x} TM _x Te ( TM = Mn, Fe, Co, Ni) diluted magnetic semiconductors: First principle approach

Abstract

We present structural, magnetic and optical characteristics of Zn 1−x T M x Te (T M = Mn, Fe, Co, Ni and x = 6.25%), calculated through Wien2k code, by using full potential linearized augmented plane wave (FP-LAPW) technique. The optimization of the crystal structures have been done to compare the ferromagnetic (FM) and antiferromagnetic (AFM) ground state energies, to elucidate the ferromagnetic phase stability, which further has been verified through the formation and cohesive energies. Moreover, the estimated Curie temperatures T c have demonstrated above room temperature ferromagnetism (RTFM) in Zn 1−x T M x Te (T M = Mn, Fe, Co, Ni and x = 6.25%). The calculated electronic properties have depicted that Mn-and Co-doped ZnTe behave as ferromagnetic semiconductors, while half-metallic ferromagnetic behaviors are observed in Fe-and Ni-doped ZnTe. The presence of ferromagnetism is also demonstrated to be due to both the p-d and s-d hybridizations between the host lattice cations and T M impurities. The calculated band gaps and static real dielectric constants have been observed to vary according to Penn's model. The evaluated band gaps lie in near visible and ultraviolet regions, which make these materials suitable for various important device applications in optoelectronic and spintronic.

To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO3 for perovskite solar cell applications: A DFT study

“…This principal peak is linked to the basic absorption peak figure 8. Figure 6 shows the complex dielectric parameter e w 1 [ ( )] which is generated through the imaginary function e w i 2 [ ( )] of the dielectric function through Kramer's-Kronig model [26]. For pure KNbO 3 , the numerical value of e 0 1 ( ) is 846 at 0 eV.…”

Electronic, optical and magnetic characteristics of V doped BeS

“…The highly accurate full-potential linearized augmented plane wave (FP-LAPW) method which depend on density functional theory (DFT) were utilized for the calculations of optical and the electronic parameters of Be 1−x V x S alloys at different concentrations. The FP-LPAW procedure is useful to compute the electron, magnetic and optical features [11]. FP-LAPW method is a robust, versatile and flexible method, at reasonable resources to simulate the electronic features of materials on the basis of DFT which treat the exchange correlation.…”

Tuned physical characteristics of PbSe binary compound: a DFT study

“…6 shows the total reflectivity of incident electromagnetic (EM) wave from material, which corresponds to its metallic nature. The observed metallic effect may be due to the mismatch of E g with falling electromagnetic wave and causes a complete reflection because only those radiation are absorbed which have large or equal energy than E g [29]. The value of static dielectric constant ε 1 (0) is highest for Pb 1-x Ni x Se and lowest for PbSe.…”