Mg adsorption on Si(001) surface from first principles

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2004-03-01

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Shaltaf, R
Mete, E
Ellialtıoğlu, Süleyman Şinasi

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First-principles calculations using density functional theory based on norm-conserving pseudopotentials have been performed to investigate the Mg adsorption on the Si(001) surface for 1/4, 1/2, and 1 monolayer (ML) coverages. For both 1/4 and 1/2 ML coverages it has been found that the most favorable site for the Mg adsorption is the cave site between two dimer rows consistent with the recent experiments. For the I ML coverage we have found that the most preferable configuration is when both Mg atoms on 2 x 1 reconstruction occupy the two shallow sites. We have found that the minimum energy configurations for 1/4 ML coverage is a 2 x 2 reconstruction while for the 1/2 and 1 ML coverages they are 2 x 1.

Subject Keywords

Electronic, Optical and Magnetic Materials, Condensed Matter Physics

URI

https://hdl.handle.net/11511/57660

Journal

PHYSICAL REVIEW B

DOI

https://doi.org/10.1103/physrevb.69.125417

Collections

Graduate School of Natural and Applied Sciences, Article

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Citation Formats

R. Shaltaf, E. Mete, and S. Ş. Ellialtıoğlu, “Mg adsorption on Si(001) surface from first principles,” PHYSICAL REVIEW B, pp. 0–0, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57660.