| First-Principal Study on the Electronic Characterization, Optical Properties, and Magnetization Dependence of Pure and Fe-Doped ZnO |
| Paper ID : 1094-ISCHU |
| Authors |
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Sherif Yehia * Department of physics faculty of science Helwan University |
| Abstract |
| Employing the Vienna Ab initio Simulation Package (VASP), we conduct a first-principle ultrasoft pseudo potential approach based on density functional theory (DFT) to study the electronic characterization and optical properties of ZnO and Fe-doped ZnO. Our results reveal that Fe doping induces minor alterations in the lattice parameters, but significantly transforms the electronic structures. The band gaps are expanded by Fe doping, and the Fermi level reaches the conduction band, imparting metallic properties to the system. We identify the dielectric function and absorption peaks and offer a comprehensive analysis of the changes in comparison to pure ZnO. A statistical mechanics-based model used to investigate the magnetization dependence on temperature, field and particle size for the Zn 1-xFexO and Zn 1-xCoxO systems, with x= 0.01, 0.05, 0.08 0.1 and 0.12 for the former and x=0.15 for the latter system. The classical partition function is constructed, taking into account the system crystal symmetry, and then used to evaluate the dependence of the magnetization on the factors mentioned above. As examples of our results: the particles small in size were harder to magnetize, at T=300 K and in fields up to 2T, in comparison with relatively larger particles for the Fe-based system with x=0.12. On the other hand, the magnetization drops more rapidly, with temperature, for small-sized particle of the same system. For the cubic Co-based system, with x=0.15, the same dependence on size was found in the magnetization curves at 300 K and along the [100] direction. A fair agreement is found between our calculation and our experimental results |
| Keywords |
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| Status: Abstract Accepted (Oral Presentation) |