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 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.
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
