International Journal of Computational and Theoretical Chemistry

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
    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