Regensburg 2004 – scientific programme

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O: Oberflächenphysik

O 40: Halbleiteroberflächen und -grenzflächen

O 40.2: Talk

Thursday, March 11, 2004, 16:00–16:15, H45

On the origin of the STM induced Si(001)c(4×2) – p(2×2) phase transition — •Kaori Seino, Wolf G. Schmidt, Frank Groth, and Friedhelm Bechstedt — Institut für Festkörpertheorie und Theoretische Optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, 07743 Jena, German

There has been a longstanding interest in the atomic and electronic structure of the Si(001) surface, related to its industrial applications and its model character for surface science. Recently the true atomic configuration of the Si(001) surface at very low temperatures has again become a very interesting subject. In particular the question whether the surface ground state reconstructs c(4×2) or p(2×2) is controversially discussed. A very recent STM study even demonstrates phase manipulation between c(4×2) and p(2×2) at 4.2 K [1]. We study the energetics of the Si(001) surface in an electric field using gradient-corrected density-functional theory (DFT-GGA) and ultrasoft pseudopotentials. The influence of the preparation conditions and experimental setup on the surface reconstruction is discussed in detail.

[1] K. Sagisaka, D. Fujita, G. Kido, Phys. Rev. Lett. 91, 146103 (2003)