THEORETICAL STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF TITANIUM DIOXIDE MATERIALS USING THE CALCULATION OF THE FUNCTIONAL CLOSURE
DOI:
https://doi.org/10.36761/hexagon.v2i1.876Keywords:
Titanium dioxide, Density functional theory, Anatase, Brookite, Hubbard variationAbstract
Titanium dioxides (TiO2) are considered as important materials which can be found in many applications. Besides, the uniqueness of these materials is placed in their varied crystal structures such as anatase, rutile, and brookite. In this study, we present calculation results on structural and electronic properties of anatase and brookite TiO2 polymorphs using density functional theory. Simulated X-ray diffraction patterns of both materials are also discussed. For electronic calculation, we implemented the density of states calculations without and with Hubbard correction variation. Our results indicate that the implementation of Hubbard correction greatly influences the band gap energy value while general trend shows that TiO2 exhibits semiconductor characteristic. The present study may become an additional reference for providing an insight for materials design particularly TiO2 and other oxides.
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