Iranian Journal of Ceramic Science & Engineering
Volume 11, Issue 2 (9-2022)
2022, 11(2): 1-14 |
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salehi H, Javdani Z. Calculation of structural ,electronical and optical properties TiO2 in anatase phase. Iranian Journal of Ceramic Science & Engineering 2022; 11 (2) :1-14
URL: http://ijcse.ir/article-1-867-en.html
URL: http://ijcse.ir/article-1-867-en.html
1- Shahid Chamran University of Ahvaz , salehi_h@scu.ac.ir
2- Shahid Chamran University of Ahvaz
2- Shahid Chamran University of Ahvaz
Abstract: (1856 Views)
In this Paper, the structural, electronic and optical properties of TiO2 compound are investigated and calculated.The calculations were performed using the full potential linear augmented plane wave (PP-PW) method within density functional theory (DFT)and using the Wien2k package.Structural properties such as lattice constants, bulk modulus and compressibility of this combination are calculated and are well compatible with existing experimental values.The presence of a band gap is the reason why it is semiconductor.The study shows that in some points of the energy interval, it has a negative value. Therefore, no waves are emitted in the composition in this energy range.In addition to the optical properties of this compound, due to its importance in the industry, its high refractive index was investigated
Keywords: Density funvtional theory, Titanium dioxide, Optical properties, band structure, Phase anatase
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