| Peer-Reviewed

Theoretical Study of the Reaction Mechanism Ba, Ti, O in the Early Growth of BTO Thin Films

Received: 14 October 2014     Accepted: 29 October 2014     Published: 10 November 2014
Views:       Downloads:
Abstract

We use the DMol3 program based on density functional theory(DFT) to clarify the processes of microcosmic reactions and the particle states in the early growth of BaTiO3 (BTO) thin films. This research is important for optimal preparation and structure control of BTO thin films. After designing and optimizing some possible intermediate states, we find that the molecules may serve as nucleation sites for BTO growth. This occurs by combining TiO2 with BaO molecules to form BaTiO3 with the G conformation, which is similar to a quarter of a BTO unit cell. By virtue of understanding these mechanisms, perovskite-structured BTO thin films are formed.

Published in International Journal of Computational and Theoretical Chemistry (Volume 2, Issue 5)
DOI 10.11648/j.ijctc.20140205.11
Page(s) 41-45
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2014. Published by Science Publishing Group

Keywords

Barium Titanate, Reaction Mechanism, Thin Films Growth, Density Functional Theory, Activation Energy

References
[1] C. H Ahn, K. M. Rabe, J. M Triscone, Science.303 (2004) 488-491.
[2] H. F. Cheng, T. F. Lin, C.T.Hu, I. N. Lin, J. Am. Ceram, Soc. 76(1993) 827
[3] W. Zhu, C. C. Wang, S. A .Akbar, R. Asiaie, J. Mater. Sci. 32 (1997) 4303
[4] Y. R. Li, J. L. Li, J. Zhu, Y. Zhang, H. Z. Zeng, X. H. Wei, J. L. Tang, Appl. Phys. Lett. 88 (2006) 152901
[5] Y. R. Li, J. L. Li, Y. Zhang, X. H. Wei, X. W. Deng, X. Z. Liu, J. Appl. Phys. 96 (2004)1640
[6] J. L. Li, Y. Zhang, X. W. Deng, X. Z. Liu, B. W. Tao, Y. R. Li, J. Vac. Sci. Technol. 24 (2004) 63 (in Chinese)
[7] C. Yang, Y. Yi, Y. R. Li, Comp.Mater.Sci.49 (2010) 845
[8] H.P. ohenberg, W. Hohn, Phys. Rev. B 136 (1964) 864-871
[9] N.M. Harrison, Comp. Phys. Comm. 137(2001) 59.
[10] B. Delley, Comput. Mater. Sci. 122 (2000)126
[11] B. Delley, J. Chem. Phys. 113 (2000) 7756
[12] B. Delley, J. Chem. Phys. 92 (1990) 508
[13] B. Delley, J. Phys. Chem. 100 (1996) 6107
[14] J. P. Perdew and Y. Wang, Phys. Rev., B 33 (1986) 8800
[15] J.P . Perdew and Y. Wang, Phys. Rev., B 45 (1992) 13244
[16] P. J. Hay, W. R. Wadt, J. Chem. Phys. 82 (1985) 299
[17] T. A. Halgren, W. N. Lipscomb, Chem. Phys. Lett., 49 (1977) 225
[18] N. Govind, M. Petersen, G. Fitzgerald, Comput. Mater. Sci. 28 (2003) 250
[19] H. Jonsson, Rev. Phys. Chem., 51 (2000) 623.
[20] J. T. Fermann, S. M. Auerbach, J. Chem. Phys., 112 (2000) 6787
[21] L. Monneriel, F. Lauprêtre, J. L. Halary, Adv. Polym. Sci., 187 (2005) 35.
[22] G. Seeley, T.J. Keyes, Chem. Phys., 91(1989) 5581.
[23] J. H. Jensen, K. Morokuma, M.S. Gordon: Chem. Phys., 100 (1994)1981
[24] W. C. Robert, A. J. Melvin, B. H. William, ’Handbook of Chemistry and Physics’,2nd edn, Florida, CRC Press, Inc., (1993)
Cite This Article
  • APA Style

    Chun Yang, XiaoQin Liang, Ping Huang. (2014). Theoretical Study of the Reaction Mechanism Ba, Ti, O in the Early Growth of BTO Thin Films. International Journal of Computational and Theoretical Chemistry, 2(5), 41-45. https://doi.org/10.11648/j.ijctc.20140205.11

    Copy | Download

    ACS Style

    Chun Yang; XiaoQin Liang; Ping Huang. Theoretical Study of the Reaction Mechanism Ba, Ti, O in the Early Growth of BTO Thin Films. Int. J. Comput. Theor. Chem. 2014, 2(5), 41-45. doi: 10.11648/j.ijctc.20140205.11

    Copy | Download

    AMA Style

    Chun Yang, XiaoQin Liang, Ping Huang. Theoretical Study of the Reaction Mechanism Ba, Ti, O in the Early Growth of BTO Thin Films. Int J Comput Theor Chem. 2014;2(5):41-45. doi: 10.11648/j.ijctc.20140205.11

    Copy | Download

  • @article{10.11648/j.ijctc.20140205.11,
      author = {Chun Yang and XiaoQin Liang and Ping Huang},
      title = {Theoretical Study of the Reaction Mechanism Ba, Ti, O in the Early Growth of BTO Thin Films},
      journal = {International Journal of Computational and Theoretical Chemistry},
      volume = {2},
      number = {5},
      pages = {41-45},
      doi = {10.11648/j.ijctc.20140205.11},
      url = {https://doi.org/10.11648/j.ijctc.20140205.11},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20140205.11},
      abstract = {We use the DMol3 program based on density functional theory(DFT) to clarify the processes of microcosmic reactions and the particle states in the early growth of BaTiO3 (BTO) thin films. This research is important for optimal preparation and structure control of BTO thin films. After designing and optimizing some possible intermediate states, we find that the molecules may serve as nucleation sites for BTO growth. This occurs by combining TiO2 with BaO molecules to form BaTiO3 with the G conformation, which is similar to a quarter of a BTO unit cell. By virtue of understanding these mechanisms, perovskite-structured BTO thin films are formed.},
     year = {2014}
    }
    

    Copy | Download

  • TY  - JOUR
    T1  - Theoretical Study of the Reaction Mechanism Ba, Ti, O in the Early Growth of BTO Thin Films
    AU  - Chun Yang
    AU  - XiaoQin Liang
    AU  - Ping Huang
    Y1  - 2014/11/10
    PY  - 2014
    N1  - https://doi.org/10.11648/j.ijctc.20140205.11
    DO  - 10.11648/j.ijctc.20140205.11
    T2  - International Journal of Computational and Theoretical Chemistry
    JF  - International Journal of Computational and Theoretical Chemistry
    JO  - International Journal of Computational and Theoretical Chemistry
    SP  - 41
    EP  - 45
    PB  - Science Publishing Group
    SN  - 2376-7308
    UR  - https://doi.org/10.11648/j.ijctc.20140205.11
    AB  - We use the DMol3 program based on density functional theory(DFT) to clarify the processes of microcosmic reactions and the particle states in the early growth of BaTiO3 (BTO) thin films. This research is important for optimal preparation and structure control of BTO thin films. After designing and optimizing some possible intermediate states, we find that the molecules may serve as nucleation sites for BTO growth. This occurs by combining TiO2 with BaO molecules to form BaTiO3 with the G conformation, which is similar to a quarter of a BTO unit cell. By virtue of understanding these mechanisms, perovskite-structured BTO thin films are formed.
    VL  - 2
    IS  - 5
    ER  - 

    Copy | Download

Author Information
  • College of Chemistry and Materials, Sichuan Normal University, Chendu, China

  • College of Chemistry and Materials, Sichuan Normal University, Chendu, China

  • College of Physics and Electronic Engineering, Sichuan Normal University, Chendu, China

  • Sections