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International Journal of Computational and Theoretical Chemistry

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Volume 2, Issue 5, September 2014

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

Chun Yang, XiaoQin Liang, Ping Huang

Issue: Volume 2, Issue 5, September 2014

Pages: 41-45

Received: 14 October 2014

Accepted: 29 October 2014

Published: 10 November 2014

DOI: 10.11648/j.ijctc.20140205.11

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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 fi... Show More

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