Structure of hydrogenated amorphous silicon from <i>ab</i> <i>initio</i> molecular dynamics

F. Buda; Guido L. Chiarotti; R. Car; M. Parrinello

doi:10.1103/PhysRevB.44.5908

Rapid Communication

Structure of hydrogenated amorphous silicon from ab initio molecular dynamics

F. Buda, Guido L. Chiarotti, R. Car, and M. Parrinello

Phys. Rev. B 44, 5908(R) – Published 15 September 1991

Abstract

We have generated a model of hydrogenated amorphous silicon by first-principles molecular dynamics. Our results are in good agreement with the available experimental data and provide new insight into the microscopic structure of this material. The calculation lends support to models in which monohydride complexes are prevalent, and indicates a strong tendency of hydrogen to form small clusters.

Received 29 May 1991

DOI:https://doi.org/10.1103/PhysRevB.44.5908

Authors & Affiliations

F. Buda

Department of Physics, The Ohio State University, 174 West 18th Avenue, Columbus, Ohio 43210

Guido L. Chiarotti

International School for Advanced Studies, Strada Costiera 11, I-34014 Trieste, Italy
Laboratorio Tecnologie Avanzate Superfici e Catalisi del Consorzio Interuniversitario Nazionale di Fisica della Materia, Padriciano 99, I-34012 Trieste, Italy

R. Car

International School for Advanced Studies, Strada Costiera 11, I-34014 Trieste, Italy
Institut Romard de Recherche Numerique en Physique des Materiaux, CH-1015 Lausanne, Switzerland,
Department of Condensed Matter Physics, University of Geneva, CH-1211 Geneva, Switzerland

M. Parrinello

IBM Research Division, Zurich Research Laboratory, CH-8803 Rüschlikon, Switzerland

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Vol. 44, Iss. 11 — 15 September 1991

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