Geometry and core-level shifts of Li/GaAs(110) surface
- Authors
- Hongsuk Yi; Sangsan Lee; Hanchul Kim
- Issue Date
- Feb-2003
- Publisher
- 한국물리학회
- Citation
- Journal of the Korean Physical Society, v.42, no.III, pp S495 - S498
- Journal Title
- Journal of the Korean Physical Society
- Volume
- 42
- Number
- III
- Start Page
- S495
- End Page
- S498
- URI
- https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/149189
- ISSN
- 0374-4884
1976-8524
- Abstract
- We have performed total-energy density-functional calculations using ab initio pseudopotentials to determine the atomic structure of Li adsorbed on a GaAs(110) surface. From the calculated adsorption energies for different adsorption configurations of Li at 0.5 monolayer coverage, we have identified the most stable geometry showing 1 × 2 periodicity. This structure is found to be stabilized by charge transfer from the adatoms to the surface Ga dangling bonds. Based on this structure, we have calculated the core-level shifts of Ga 3d and As 3d. The calculated core-level shifts are in qualitative agreement with recent photoemission spectroscopy experiments, and provide a theoretical basis for the interpretation of the multiple components of core-level shifts.
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