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]
1. [1]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
2. [2]
  Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
3. [3]
  Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
4. [4]
  Peng ZHOU , Xiao CAI , Qingxiang MA , Xu LIU . Effects of Cu doping on the structure and optical properties of Au₁₁(dppf)₄Cl₂ nanocluster. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1254-1260. doi: 10.11862/CJIC.20240047
5. [5]
  Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
6. [6]
  Laiying Zhang , Yinghuan Wu , Yazi Yu , Yecheng Xu , Haojie Zhang , Weitai Wu . Innovation and Practice of Polymer Chemistry Experiment Teaching for Non-Polymer Major Students of Chemistry: Taking the Synthesis, Solution Property, Optical Performance and Application of Thermo-Sensitive Polymers as an Example. University Chemistry, 2024, 39(4): 213-220. doi: 10.3866/PKU.DXHX202310126
7. [7]
  Xin MA , Ya SUN , Na SUN , Qian KANG , Jiajia ZHANG , Ruitao ZHU , Xiaoli GAO . A Tb₂ complex based on polydentate Schiff base: Crystal structure, fluorescence properties, and biological activity. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1347-1356. doi: 10.11862/CJIC.20230357
8. [8]
  Zitong Chen , Zipei Su , Jiangfeng Qian . Aromatic Alkali Metal Reagents: Structures, Properties and Applications. University Chemistry, 2024, 39(8): 149-162. doi: 10.3866/PKU.DXHX202311054
9. [9]
  Zhiwen HU , Weixia DONG , Qifu BAO , Ping LI . Low-temperature synthesis of tetragonal BaTiO₃ for piezocatalysis. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 857-866. doi: 10.11862/CJIC.20230462
10. [10]
  Tianyun Chen , Ruilin Xiao , Xinsheng Gu , Yunyi Shao , Qiujun Lu . Synthesis, Crystal Structure, and Mechanoluminescence Properties of Lanthanide-Based Organometallic Complexes. University Chemistry, 2024, 39(5): 363-370. doi: 10.3866/PKU.DXHX202312017
11. [11]
  Jinfu Ma , Hui Lu , Jiandong Wu , Zhongli Zou . Teaching Design of Electrochemical Principles Course Based on “Cognitive Laws”: Kinetics of Electron Transfer Steps. University Chemistry, 2024, 39(3): 174-177. doi: 10.3866/PKU.DXHX202309052
12. [12]
  Xiaoling LUO , Pintian ZOU , Xiaoyan WANG , Zheng LIU , Xiangfei KONG , Qun TANG , Sheng WANG . Synthesis, crystal structures, and properties of lanthanide metal-organic frameworks based on 2, 5-dibromoterephthalic acid ligand. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1143-1150. doi: 10.11862/CJIC.20230271
13. [13]
  Zhaoyang WANG , Chun YANG , Yaoyao Song , Na HAN , Xiaomeng LIU , Qinglun WANG . Lanthanide(Ⅲ) complexes derived from 4′-(2-pyridyl)-2, 2′∶6′, 2″-terpyridine: Crystal structures, fluorescent and magnetic properties. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1442-1451. doi: 10.11862/CJIC.20240114
14. [14]
  Yihao Zhao , Jitian Rao , Jie Han . Synthesis and Photochromic Properties of 3,3-Diphenyl-3H-Naphthopyran: Design and Teaching Practice of a Comprehensive Organic Experiment. University Chemistry, 2024, 39(10): 149-155. doi: 10.3866/PKU.DXHX202402050
15. [15]
  Yonghui ZHOU , Rujun HUANG , Dongchao YAO , Aiwei ZHANG , Yuhang SUN , Zhujun CHEN , Baisong ZHU , Youxuan ZHENG . Synthesis and photoelectric properties of fluorescence materials with electron donor-acceptor structures based on quinoxaline and pyridinopyrazine, carbazole, and diphenylamine derivatives. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 701-712. doi: 10.11862/CJIC.20230373
16. [16]
  Jizhou Liu , Chenbin Ai , Chenrui Hu , Bei Cheng , Jianjun Zhang . 六氯锡酸铵促进钙钛矿太阳能电池界面电子转移及其飞秒瞬态吸收光谱研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2402006-. doi: 10.3866/PKU.WHXB202402006
17. [17]
  Qi Li , Pingan Li , Zetong Liu , Jiahui Zhang , Hao Zhang , Weilai Yu , Xianluo Hu . Fabricating Micro/Nanostructured Separators and Electrode Materials by Coaxial Electrospinning for Lithium-Ion Batteries: From Fundamentals to Applications. Acta Physico-Chimica Sinica, 2024, 40(10): 2311030-. doi: 10.3866/PKU.WHXB202311030
18. [18]
  Haiping Wang . A Streamlined Method for Drawing Lewis Structures Using the Valence State of Outer Atoms. University Chemistry, 2024, 39(8): 383-388. doi: 10.12461/PKU.DXHX202401073
19. [19]
  Tengjiao Wang , Tian Cheng , Rongjun Liu , Zeyi Wang , Yuxuan Qiao , An Wang , Peng Li . Conductive Hydrogel-based Flexible Electronic System: Innovative Experimental Design in Flexible Electronics. University Chemistry, 2024, 39(4): 286-295. doi: 10.3866/PKU.DXHX202309094
20. [20]
  Haitang WANG , Yanni LING , Xiaqing MA , Yuxin CHEN , Rui ZHANG , Keyi WANG , Ying ZHANG , Wenmin WANG . Construction, crystal structures, and biological activities of two Ln^Ⅲ₃ complexes. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1474-1482. doi: 10.11862/CJIC.20240188

Get Citation

PDF

XML

Metrics

PDF Downloads(1743)
Abstract views(3120)
HTML views(27)

通讯作者: 陈斌, bchen63@163.com

1.
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

Metrics

通讯作者: 陈斌, bchen63@163.com

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