Structural and Electronic Properties of a Thin Metal-Silicide Film on Silicon Surface: A First-Principles Study

Byung Sub Kang (), Hee Jae Kang and Suhk Kun Oh
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Byung Sub Kang: Institute for Basic Science, Department of Physics, Chungbuk National University, Cheongju, 361-763, South Korea
Hee Jae Kang: Institute for Basic Science, Department of Physics, Chungbuk National University, Cheongju, 361-763, South Korea
Suhk Kun Oh: Institute for Basic Science, Department of Physics, Chungbuk National University, Cheongju, 361-763, South Korea

Surface Review and Letters (SRL), 2003, vol. 10, issue 02n03, 183-188

Abstract: The structural stability of metal(M)silicide (M= Co, Ni) phases and magnetic properties for the deposited one and two monolayers (ML) ofMon the Si(001) surface was studied by the use of theab initiofull-potential linear muffin-tin orbital (FP-LMTO) method. The diffusion ofMatoms on Si into the tetrahedral (fourfoldM) sites was found to be energetically favorable. The depositedMatoms easily migrate into the bulk because the diffusion or interchange is energetically more favorable than the formation of cluster in a surface layer. The energetics for the structural stability of the "fourfold Si surface" model was compared with that of the sixfold structural model. Our results for the electronic properties of theMSi2/Si(001) surface and interface were compared with experimental and other theoretical results.

Keywords: Metal-disilicide film; surface alloy; ab initiocalculation (search for similar items in EconPapers)
Date: 2003
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DOI: 10.1142/S0218625X03005128

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