Geometry and core-level shifts of an adsorbed Sb monolayer on GaAs(110)

Journal Article · Thu Jan 01 04:00:00 EST 1998 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.57.1352· OSTI ID:567056

Cho, J; Zhang, Z ^[1]; Lee, S; Kang, M ^[2]

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1. Solid State Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6032 (United States)
2. Department of Physics, Pohang University of Science and Technology, Pohang 790-784 (Korea)

The atomic geometry and the core-level shifts of an Sb monolayer adsorbed on the GaAs(110) surface have been determined using the pseudopotential density-functional theory. The results clearly favor the epitaxial continued layer structure (ECLS) model, and demonstrate the need to include the Ga partial-core correction for both the GaAs bulk lattice constant and the Sb-Ga bond length. Furthermore, within the ECLS geometry, both the initial- and the final-state model calculations lead to the same conclusion that the 4d core-level binding energy of an Sb atom bonded to Ga shifts downwards by about 0.4 eV relative to that of an Sb bonded to As. These findings provide the theoretical basis for the interpretation of recent photoelectron diffraction experiments. {copyright} {ital 1998} {ital The American Physical Society}

• OSTI ID: 567056
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 3 Vol. 57; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
66 PHYSICS
ADSORPTION
ANTIMONY
BINDING ENERGY
DENSITY MATRIX
ELECTRONIC STRUCTURE
GALLIUM ARSENIDES
INTERFACES
SPECTRAL SHIFT