CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
Prev
Next
|
|
|
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 |
|
|
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.
|
Received: 21 November 2011
Revised: 27 April 2012
Accepted manuscript online:
|
PACS:
|
71.20.-b
|
(Electron density of states and band structure of crystalline solids)
|
|
78.20.-e
|
(Optical properties of bulk materials and thin films)
|
|
77.22.-d
|
(Dielectric properties of solids and liquids)
|
|
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
|
[1] |
Matsumoto Y, Murakami M, Shono T, Hasegawa T, Fukumura T, Kawasaki M, Ahmet P, Chikyow T, Koshihara S Y and Koinuma H 2001 Science 291 854
|
[2] |
Hong N H, Ruyter A, Prellier W and Sakai J 2004 Appl. Phys. Lett. 85 6212
|
[3] |
Griffin K A, Pakhomov A B, Wang C M, Heald S M and Krishnan K M 2005 Phys. Rev. Lett. 94 157204
|
[4] |
Yamada Y, Ueno K, Fukumura T, Yuan H T, Shimotani H, Iwasa Y, Gu L, Tsukimoto S, Ikuhara Y and Kawasaki M 2011 Science 332 1065
|
[5] |
Fujishima A and Honda K 1972 Nature 238 37
|
[6] |
Cardona M and Harbeke G 1965 Phys. Rev. 137 A1467
|
[7] |
Hosaka N, Sekiya T, Satoko C and Kurita S 1997 J. Phys. Soc. Jpn. 66 877
|
[8] |
Burdett J K, Hughbanks T, Miller G J, Richardson Jr J W and Smith J V 1987 J. Am. Chem. Soc. 109 3639
|
[9] |
Tang H, Prasad K, Sanjines R, Schmid P E and Levy F 1994 J. Appl. Phys. 75 2042
|
[10] |
Amtout A and Leonelli R 1995 Phys. Rev. B 51 6842
|
[11] |
Tang H, Levy F, Berger H and Schmid P E 1995 Phys. Rev. B 52 7771
|
[12] |
Kowalczyk S P, Mefeely F R, Ley L, Gritsyna V T and Schirley A 1977 Solid State Commun. 23 161
|
[13] |
Sanjines R, Tang H, Berger H, Gozzo F, Margaritondo G and Levy F 1994 J. Appl. Phys. 75 2945
|
[14] |
Lin L B, Mot S D and Lin D L 1993 J. Phys. Chem. Solids 54 907
|
[15] |
Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
|
[16] |
Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
|
[17] |
del Sole R and Girlanda R 1993 Phys. Rev. B 48 11789
|
[18] |
Asahi R, Taga Y, Mannstadt W and Freeman A J 2000 Phys. Rev. B 61 7459
|
[19] |
Thilagam A, Simpson D J and Gerson A R 2011 J. Phys.:Condens. Matter 23 025901
|
[20] |
van Schilfgaarde M, Kotani T and Faleev S 2006 Phys. Rev. Lett. 96 226402
|
[21] |
Kotani T, van Schilfgaarde M, Faleev S V and Chantis A 2007 J. Phys.:Condens. Matter 19 365236
|
[22] |
Thulin L and Guerra J 2008 Phys. Rev. B 77 195112
|
[23] |
Chiodo L, Garcia-Lastra J M, Iacomino A, Ossicini S, Zhao J, Petek H and Rubio A 2010 Phys. Rev. B 82 045207
|
[24] |
Kang W and Hybertsen M S 2010 Phys. Rev. B 82 085203
|
[25] |
Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
|
[26] |
Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
|
[27] |
Tran F and Blaha P 2009 Phys. Rev. Lett. 102 226401
|
[28] |
Koller D, Tran F and Blaha P 2011 Phys. Rev. B 83 195134
|
[29] |
Blaha P, Schwarz K, Madsen G K H, Kvasnicka D and Luitz J 2001 WIEN2k an Augmented Plane Wave+Local Orbitals Program for Calculating Crystal Properties (Austria:Karlheinz Schwarz Technische Universität Wien)
|
[30] |
Singh D J 2010 Phys. Rev. B 82 155145
|
[31] |
Singh D J 2010 Phys. Rev. B 82 205102
|
[32] |
Gong S and Liu B G 2011 Phys. Lett. A 375 1477
|
[33] |
Guo S D and Liu B G 2012 Chin. Phys. B 21 017101
|
[34] |
Guo S D and Liu B G 2011 Europhys. Lett. 93 47006
|
[35] |
MacDonald A H, Pickett W E and Koelling D D 1980 J. Phys. C 13 2675
|
[36] |
Kunes J, Novak P, Schmid R, Blaha P and Schwarz K 2001 Phys. Rev. B 64 153102
|
[37] |
Singh D J and Nordstrom L 2006 Plane Waves, Pseudopotentials and the LAPW Method (2nd Edition) (New York:Springer)
|
[38] |
Ambrosch-Draxl C and Sofo J 2006 Comput. Phys. Commun. 175 1
|
No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|