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The Interactions between SBT and Transition Metal Studied by DV-Xa Method

Published online by Cambridge University Press:  11 February 2011

Hanxing Liu ,
Xinmin Min ,
Xiaoqin Sun ,
Jing Xiao  and
Shixi Ouyang
Hanxing Liu
Affiliation:
State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Luoshi Road 122, Wuhan 430070, PR. China
Xinmin Min
Affiliation:
State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Luoshi Road 122, Wuhan 430070, PR. China
Xiaoqin Sun
Affiliation:
State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Luoshi Road 122, Wuhan 430070, PR. China
Jing Xiao
Affiliation:
State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Luoshi Road 122, Wuhan 430070, PR. China
Shixi Ouyang
Affiliation:
State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Luoshi Road 122, Wuhan 430070, PR. China
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Abstract

In the present study electronic structures of the interface between SBT and transition metal including Au, Ag, Cu, Ni, Pt were studied by employing DV-Xα method. The calculations were performed on cluster models of the interface which were SrTa8O36-M2 (M=Au, Ag, Cu, Ni, Pt, and Bi). The calculations results including Fermi level, bond order, atomic charge distribution shown that there existed significant hybridization between metal d states and the O2p–Ta3d states. The Fermi levels of the metals located in the gap of SBT and metal-induced states, and the position of the Fermi levels did not change greatly due to the different transition metals. The charge of Sr and the transition metal atom transferred to oxygen atom, so that the bonding between Sr (or metal atom) and O was almost ionic bonding. The interactions between transition metal and SBT mainly came from the Coulomb interaction.

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References

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