Citation: ZHANG Xiao-Chao, FAN Cai-Mei, LIANG Zhen-Hai, HAN Pei-De. Electronic Structures and Optical Properties of Ilmenite-Type Hexa nal ZnTiO₃[J]. Acta Physico-Chimica Sinica, ;2011, 27(01): 47-51. doi: 10.3866/PKU.WHXB20110102 shu

Electronic Structures and Optical Properties of Ilmenite-Type Hexa nal ZnTiO₃

1.
1. Institute of Clean Technique for Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, P. R. China;
2. College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, P. R. China

Received Date: 2 August 2010
Available Online: 17 November 2010
Fund Project: 国家自然科学基金(20876104, 20771080) (20876104, 20771080)山西省科技攻关项目(20090311082)资助 (20090311082)

The electronic structures of ilmenite (IL)-type hexa nal ZnTiO₃ were investigated using the generalized gradient approximation (GGA) and local density approximation (LDA) based on density functional theory (DFT). The optical properties of ZnTiO₃ were also calculated by the LDA method. The calculated results were compared with experimental data. Results show that the structural parameters obtained by the LDA calculation are rather close to the experimental values. IL-type hexa nal ZnTiO₃ is a kind of direct bandgap (E_g=3.11 eV) semiconductor material at the Z point in the Brillouin zone. An analysis of the density of states (DOS) and the Mulliken charge population clearly reveal that the Zn―O bond is a typical ionic bond whereas the Ti―O bond, which is similar to the Ti―O bond in perovskites ATiO₃ (A=Sr, Pb, Ba), is covalent in character. Furthermore, the dielectric function, absorption spectrum, and refractive index were obtained and analyzed on the basis of electronic band structures and the DOS for radiation up to 50 eV.
- First-principles,
- Electronic structure,
- Optical property,
- Ilmenite-type hexa nal ZnTiO₃
1. [1]
  
  1. Dulin, F. H.; Rase, D. E. J. Am. Ceram. Soc., 1960, 43: 125
2. [2]
  2. Bartram, S. F.; Slepetys, A. J. Am. Ceram. Soc., 1961, 44: 493
3. [3]
  3. Chang, Y. S.; Chang, Y. H.; Chen, I. G.; Chen, G. J.; Chai, Y. L. J. Cryst. Growth, 2002, 43: 319
4. [4]
  4. Botta, P. M.; Aglietti, E. F.; Lopez, J. M. P. J. Mater. Sci., 2004, 39: 5195
5. [5]
  5. Kim, H. T.; Byun, J. D.; Kim, Y. Mater. Res. Bull., 1998, 33: 963
6. [6]
  6. Kim, H. T.; Byun, J. D.; Kim, Y. Mater. Res. Bull., 1998, 33: 975
7. [7]
  7. Obayashi, H.; Sakurai, Y.; Gejo, T. J. Solid State Chem., 1976, 17: 299
8. [8]
  8. Chang, Y. S.; Chang, Y. H.; Chen, I. G.; Chen, G. J.; Chai, Y. L.; Fang, T. H.;Wu, S. A. Ceram. Int., 2004, 30: 2183
9. [9]
  9. Chaouchi, A.; Aliouat, M.; Marinel, S.; Bourahla, H. Ceram. Int., 2007, 33: 245
10. [10]
  10. Wang, S. F.; Lü, M. K.; Gu, F.; Song, C. F.; Dong, X.; Yuan, D. R.; Zhou, G. J.; Qi, Y. X. Inorg. Chem. Commun., 2003, 6: 185
11. [11]
  11. Mojmhedi,W.; Abbasian, J. Energy Fuels, 1995, 9: 429
12. [12]
  12. Chen, Z. X.; Derking, A.; Koot,W.; Van-Dijk, M. P. J. Catal., 1996, 161: 730
13. [13]
  13. Huang, J. J.; Zhao, J. T.;Wei, X. F.;Wang, Y.; Bu, X. P. Powd. Technol., 2008, 180: 196
14. [14]
  14. Kong, J. Z.; Li, A. D.; Zhai, H. F.; Li, H.; Yan, Q. Y.; Ma, J.;Wu, D. J. Hazard. Mater., 2009, 171: 918
15. [15]
  15. Simin, J. D.; Mahjoub, A. R. J. Alloy. Compd., 2009, 486: 805
16. [16]
  16. Cohen, R. E.; Krakauer, H. Phys. Rev. B, 1990, 42: 6416
17. [17]
  17. Cohen, R. E. Nature, 1992, 358: 136
18. [18]
  18. Tinte, S.; Stachiotti, M. G. Phys. Rev. B, 1998, 58: 11959
19. [19]
  19. Piskunov, S.; Heifets, E.; Eglitis, R. I.; Borstel, G. Comput. Mater. Sci., 2004, 9: 165
20. [20]
  20. Hosseini, S. M.; Movlarooy, T.; Kompany, A. Physica B, 2007, 391: 316
21. [21]
  21. Zhang, Z. Y.; Yang, D. L.; Liu, Y. H.; Cao, H. B.; Shao, J. X.; Jing, Q. Acta Phys. -Chim. Sin., 2009, 25: 1731
22. [22]
  [张子英, 杨德林, 刘云虎, 曹海滨, 邵建新, 井群. 物理化学学报, 2009, 25: 1731]
23. [23]
  22. Yun, J. N.; Zhang, Z. Y. Acta Phys. -Chim. Sin., 2010, 26: 751
24. [24]
  [贠江妮, 张志勇. 物理化学学报, 2010, 26: 751]
25. [25]
  23. Segall, M. D.; Lindan, P. L. D.; Probert, M. J. J. Phys. -Condes. Matter, 2002, 14: 2717
26. [26]
  24. Payne, M. C.; Teter, M. P.; Allan, D. C. Rev. Mod. Phys., 1992, 64: 1045
27. [27]
  25. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett., 1996, 77: 3865
28. [28]
  26. Monkhorst, H. J.; Pack, J. D.; Freeman, D. L. Solid State Commun., 1979, 29: 723
29. [29]
  27. Korba, S. A.; Meradji, H.; Ghemid, S.; Bouhafs, B. Comput. Mater. Sci., 2009, 44:1265
30. [30]
  28. u, H. Y.; Gao, F. M.; Zhang, J.W. Comput. Mater. Sci, 2010, 49: 552
31. [31]
  29. Ye, C.; Pan, S. S.; Teng, X. M. Appl. Phys. A, 2008, 90: 375
32. [32]
  30. Jones, R. O.; Gunnarsson, O. Rev. Mod. Phys., 1989, 61: 689
33. [33]
  31. Tell, J. S. Phys. Rev., 1956, 104: 1760
34. [34]
  32. Sharma, S.; Ambrosch-Draxl, C.; Khan, M. A.; Blaha, P.; Auluck, S. Phys. Rev. B, 1999, 60: 8610
35. [35]
  33. Puschnig, P.; Ambrosch-Draxl, C. Phys. Rev. B, 2002, 66: 165105
36. [36]
  34. Ambrosch-Draxl, C.; Sofo, J. O. Comput. Phys. Commun., 2006, 175: 1
37. [37]
  35. Delin, A.; Eriksson, O.; Ahuja, R.; Johansson, B. Phys. Rev. B, 1996, 54: 1673
38. [38]
  36. Fox, M. Optical properties of solids. New York: Oxford University Press, 2001
39. [39]
  37. Zhang, F. C.; Zhang, Z. Y.; Zhang, W. H.; Yan, J. F.; Yun, J. N. Acta Chim. Sin., 2008, 66: 1863
40. [40]
  [张富春, 张志勇, 张威虎, 阎军峰, 贠江妮. 化学学报, 2008, 66: 1863]
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沈阳化工大学材料科学与工程学院沈阳 110142

Electronic Structures and Optical Properties of Ilmenite-Type Hexa nal ZnTiO3

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通讯作者: 陈斌, bchen63@163.com

Electronic Structures and Optical Properties of Ilmenite-Type Hexa nal ZnTiO₃