| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Electronic structures and optical properties of TiO2:Improved density-functional-theory investigation |
| Gong Sai(龚赛) and Liu Bang-Gui(刘邦贵)† |
| Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China |
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Abstract TiO2 has been recently used to realize high-temperature ferromagnetic semiconductors. In fact, it has been widely used for a long time as white pigment and sunscreen because of its whiteness, high refractive index, and excellent optical properties. However, its electronic structures and the related properties have not been satisfactorily understood. Here, we use Tran and Blaha's modified Becke-Johnson (TB-mBJ) exchange potential (plus a local density approximation correlation potential) within the density functional theory to investigate electronic structures and optical properties of rutile and anatase TiO2. Our comparative calculations show that the energy gaps obtained from mBJ method agree better with the experimental results than that obtained from local density approximation (LDA) and generalized gradient approximation (GGA), in contrast with substantially overestimated values from many-body perturbation (GW) calculations. As for optical dielectric functions (both real and imaginary parts), refractive index, and extinction coefficients as functions of photon energy, our mBJ calculated results are in excellent agreement with the experimental curves. Our further analysis reveals that these excellent improvements are achieved because mBJ potential describes accurately the energy levels of Ti 3d states. These results should be helpful to understand the high temperature ferromagnetism in doped TiO2. This approach can be used as a standard to understand electronic structures and the related properties of such materials as TiO2.
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Received: 21 November 2011
Revised: 27 April 2012
Accepted manuscript online:
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PACS:
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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78.20.-e
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(Optical properties of bulk materials and thin films)
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77.22.-d
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(Dielectric properties of solids and liquids)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11174359, 10874232, and 10774180) and the National Basic Research Program of China (Grant No. 2012CB932302) |
Cite this article:
Gong Sai(龚赛) and Liu Bang-Gui(刘邦贵) Electronic structures and optical properties of TiO2:Improved density-functional-theory investigation 2012 Chin. Phys. B 21 057104
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