Theoretical study of the <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mo>(</mo><mn>3</mn><mn></mn><mo>×</mo><mn>2</mn><mo>)</mo></math></span> reconstruction of <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mi>β</mi></math></span>-SiC(001)

L. Pizzagalli; A. Catellani; G. Galli; F. Gygi; A. Baratoff

doi:10.1103/PhysRevB.60.R5129

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Theoretical study of the $(3 \times 2)$ reconstruction of $β$ -SiC(001)

L. Pizzagalli, A. Catellani, G. Galli, F. Gygi, and A. Baratoff

Phys. Rev. B 60, R5129(R) – Published 15 August 1999

Abstract

By means of ab initio molecular dynamics and band-structure calculations, as well as using calculated scanning tunneling microscopy (STM) images, we have singled out one structural model for the $(3 \times 2)$ reconstruction of the Si-terminated (001) surface of cubic SiC, among several proposed in the literature. This is an alternate dimer-row model, with an excess Si coverage of $\frac{1}{3},$ yielding STM images in good accord with recent measurements [F. Semond et al., Phys. Rev. Lett. 77, 2013 (1996)].

Received 6 May 1999

DOI:https://doi.org/10.1103/PhysRevB.60.R5129

Authors & Affiliations

L. Pizzagalli^*

Department of Physics and Astronomy, Basel University, Klingelbergstrasse 82, CH-4056 Basel, Switzerland

A. Catellani

CNR-MASPEC, Parco Area delle Scienze, 37a, 43010 Parma, Italy

G. Galli and F. Gygi

Lawrence Livermore National Laboratory, Livermore, California 94551

A. Baratoff

Department of Physics and Astronomy, Basel University, Klingelbergstrasse 82, CH-4056 Basel, Switzerland

^*Author to whom correspondence should be addressed. Present address: Lawrence Livermore National Laboratory, Livermore, CA 94551. Electronic address: pizza@llnl.gov

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Vol. 60, Iss. 8 — 15 August 1999

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