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First-Principles Study of Atomic and Electronic Structure of Ba/Si(111)

Journal of the Physical Society of Japan, ISSN: 0031-9015, Vol: 71, Issue: 11, Page: 2761-2764
2002
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Article Description

We report pseudopotential density-functional calculations of the "3 × 1" phase of the Ba/Si(111) surface. To resolve the coverage issue of the Ba/Si(111) surface, we investigate various structural models with two Ba coverages: 1/3 ML and 1/6 ML. Based on the comparison of the simulated STM images for two coverages and the experimental images, it is found that the "3 × 1" phase has 1/6 ML Ba and a 3 × 2 structure with the honeycomb chain-channel Si reconstruction. The substrate reconstruction is quite similar to the Si(111)-3 × 1 surface induced by 1/3 ML alkali-metals. The experimental semiconducting band gap is well reproduced by the LDA band structure.

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