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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
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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- Copyright © Materials Research Society 2003