Electronic structures and optical properties of TiO2: Improved density-functional-theory investigation

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	Electronic structures and optical properties of TiO2: Improved density-functional-theory investigation
	Gong, S ; Liu, BG
刊名	CHINESE PHYSICS B
	2012
卷号	21 期号:5
关键词	ROOM-TEMPERATURE FERROMAGNETISM DOPED TITANIUM-DIOXIDE ANATASE TIO2 THIN-FILMS RUTILE APPROXIMATION SOLIDS GAS
ISSN号	1674-1056
通讯作者	Liu, BG: Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China.
中文摘要	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.
收录类别	SCI
资助信息	National Natural Science Foundation of China [11174359, 10874232, 10774180]; National Basic Research Program of China [2012CB932302]
语种	英语
公开日期	2013-09-17
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/37203]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Gong, S,Liu, BG. Electronic structures and optical properties of TiO2: Improved density-functional-theory investigation[J]. CHINESE PHYSICS B,2012,21(5).
APA	Gong, S,&Liu, BG.(2012).Electronic structures and optical properties of TiO2: Improved density-functional-theory investigation.CHINESE PHYSICS B,21(5).
MLA	Gong, S,et al."Electronic structures and optical properties of TiO2: Improved density-functional-theory investigation".CHINESE PHYSICS B 21.5(2012).