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- W2034244104 abstract "We present a first-principles theoretical study of the atomic geometry and electronics states of the InP(1 1 1)A surface under In- and P-rich conditions. The In-rich surface, characterised by an In vacancy per unit (2×2) cell, obeys the electron counting rule (ECR) and is semiconducting. Under P-rich conditions we have considered two surface reconstructions: (2×2) with 3/4 monolayer (ML) P coverage and (3×3) with 1 ML coverage. In complete agreement with a recent experimental work by Li et al., it is found that the (3×3) reconstruction is more stable than the (2×2) reconstruction. However, the (3×3) reconstruction has a metallic band structure and thus does not satisfy the ECR. The stability of this reconstruction is explained to arise from a competition between the ECR and a significant elastic deformation in the surface region. We confirm the suggestion by Li et al. that this surface can be passivated both chemically as well as electronically with 1/4 ML coverage of hydrogen." @default.
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- W2034244104 date "2006-08-01" @default.
- W2034244104 modified "2023-09-27" @default.
- W2034244104 title "Atomic geometry, electronic states and possible hydrogen passivation of the InP(1 1 1)A surface" @default.
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- W2034244104 doi "https://doi.org/10.1016/j.apsusc.2006.03.087" @default.
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