First-principles molecular-dynamics study of the (0001) <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mi>α</mi><mo>−</mo><mi mathvariant="normal">q</mi><mi mathvariant="normal">u</mi><mi mathvariant="normal">a</mi><mi mathvariant="normal">r</mi><mi mathvariant="normal">t</mi><mi mathvariant="normal">z</mi></math></span> surface

G.-M. Rignanese; Alessandro De Vita; J.-C. Charlier; X. Gonze; Roberto Car

doi:10.1103/PhysRevB.61.13250

First-principles molecular-dynamics study of the (0001) $α - q u a r t z$ surface

G.-M. Rignanese, Alessandro De Vita, J.-C. Charlier, X. Gonze, and Roberto Car

Phys. Rev. B 61, 13250 – Published 15 May 2000

Abstract

We present an ab initio investigation of the structural and electronic properties of the (0001) $α - q u a r t z$ surface. Five different models of this surface are generated by cleavage of the bulk followed by atomic relaxation and constant-temperature molecular dynamics. The most favorable reconstruction presents an unexpected densification of the two uppermost layers of ${SiO}_{2}$ tetrahedral units, with three-membered and six-membered rings that do not exist in bulk $α - q u a r t z .$ The electronic density of states for this surface is very similar to the bulk one, except for a typical feature of ${SiO}_{2}$ under pressure, namely the disappearance of the gap between Si-O bonding and O $2 p$ nonbonding states.

Received 4 October 1999

DOI:https://doi.org/10.1103/PhysRevB.61.13250

Authors & Affiliations

G.-M. Rignanese

Unité de Physico-Chimie et de Physique des Matériaux, Université Catholique de Louvain, 1 Place Croix du Sud, B-1348 Louvain-la-Neuve, Belgium
Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), Ecublens, CH-1015 Lausanne, Switzerland

Alessandro De Vita

Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), Ecublens, CH-1015 Lausanne, Switzerland
INFM and Dipartimento di Ingegneria dei Materiali, Università di Trieste, via A. Valerio 2, 34127 Trieste, Italy

J.-C. Charlier

Unité de Physico-Chimie et de Physique des Matériaux, Université Catholique de Louvain, 1 Place Croix du Sus, B-1348 Louvain-la-Neuve, Belgium
Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), Ecublens, CH-1015 Lausanne, Switzerland

X. Gonze

Unité de Physico-Chimie et de Physique des Matériaux, Université Catholique de Louvain, 1 Place Croix du Sud, B-1348 Louvain-la-Neuve, Belgium

Roberto Car^*

Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), Ecublens, CH-1015 Lausanne, Switzerland
Department of Condensed Matter Physics, University of Geneva, CH-1211 Geneva, Switzerland

^*Present address: Department of Chemistry and Princeton Materials Institute, Princeton University, Princeton, New Jersey 08544.

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Vol. 61, Iss. 19 — 15 May 2000

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