Bonding of thin Pd films on (100)SrTiO3 substrates: Ab initio density functional theory investigations
Bonding of thin Pd films on (100)SrTiO3 substrates: Ab initio density functional theory investigations
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(100)SrTiO3 基底上 Pd 薄膜的键合：从头算密度泛函理论研究
DOI：
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发表时间：
2005
期刊：
影响因子：
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通讯作者：
M. Rühle
中科院分区：
文献类型：
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作者：
K. Benthem;C. Elsässer;M. Rühle
PdSrTiO{sub 3}界面的电子结构可以作为更复杂的金属/陶瓷界面的模型系统，研究了局域位置和动量投影密度的状态。在局部密度近似中，利用密度泛函理论计算了能带结构。通过将未占据态的局部密度与实验确定的电子能量损失近边结构进行比较，验证了与Pd接触的SrTiO{sub 2}底物的TiO{sub 2}终止。此外，通过在能量上重叠的占位态的局部密度，即共价键相互作用，分析了PdSrTiO{sub 3}界面上的局部成键特征。结果表明，Pd与衬底之间的键结以界面上的{sigma}型键为主。
The electronic structure of the PdSrTiO{sub 3} interface, which serves as a model system for more complex metal/ceramic interfaces, is studied in terms of local site- and momentum-projected densities of states. Band structures were calculated using density functional theory in the local density approximation. By comparing the local densities of unoccupied states to experimentally determined electron energy-loss near-edge structures, a TiO{sub 2} termination of the SrTiO{sub 3} substrate in contact to the Pd is verified. Furthermore, the local bonding characteristics across the PdSrTiO{sub 3} interface are analyzed by local densities of occupied states overlapping in energy, i.e., by covalent bonding interactions. It is found that the bonding between the Pd and the substrate are dominated by {sigma}-type bonds across the interface.