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FIRST PRINCIPLES CALCULATIONS OF THE ADSORPTION OF GROUP III METALS ON Si(001) AT HIGH TEMPERATURE

Author

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  • J. COTZOMI-PALETA

    (Instituto de Física, Universidad Autónoma de Puebla, Apartado postal J-48, Puebla 72570, Mexico)

  • GREGORIO H. COCOLETZI

    (Instituto de Física, Universidad Autónoma de Puebla, Apartado postal J-48, Puebla 72570, Mexico)

  • NOBORU TAKEUCHI

    (Centro de Ciencias de la Materia Condensada, Universidad Nacional Autónoma de México, Apartado Postal 2681, Ensenada, Baja California, 22800, Mexico)

Abstract

First principles total energy calculations are performed to investigate the Si(001)-(3 × 4) reconstruction induced by the adsorption of group III metals (Ga, Al and In) when deposited at high temperatures. We have considered different models in our study and we have found that the pyramid-like structure proposed by Bunket al.for In on Si(001) yields the most stable atomic configuration in all cases. We present a detailed description of this surface reconstruction, and compare the structural parameters for Al, Ga and In.

Suggested Citation

  • J. Cotzomi-Paleta & Gregorio H. Cocoletzi & Noboru Takeuchi, 2002. "FIRST PRINCIPLES CALCULATIONS OF THE ADSORPTION OF GROUP III METALS ON Si(001) AT HIGH TEMPERATURE," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 9(05n06), pages 1641-1644.
    • Handle: RePEc:wsi:srlxxx:v:09:y:2002:i:05n06:n:s0218625x0200413x
    DOI: 10.1142/S0218625X0200413X
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