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

Chun Yang; XiaoQin Liang; Ping Huang

doi:doi:10.11648/j.ijctc.20140205.11

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

Chun Yang, XiaoQin Liang, Ping Huang

Published in International Journal of Computational and Theoretical Chemistry (Volume 2, Issue 5)

Received: 14 October 2014 Accepted: 29 October 2014 Published: 10 November 2014

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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

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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

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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

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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

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@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}
}

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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  -

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Author Information

Chun Yang

College of Chemistry and Materials, Sichuan Normal University, Chendu, China
XiaoQin Liang

College of Chemistry and Materials, Sichuan Normal University, Chendu, China
Ping Huang

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

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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

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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

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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  -

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