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Properties of Liquid As: A First Principles Calculation

Published online by Cambridge University Press:  28 February 2011

X.-P. Li ,
P.B. Allen ,
R. Car  and
M. Parrinello
X.-P. Li
Affiliation:
Department of Physics, State University of New York at Stony Brook, Stony Brook, NY 11794-3800
P.B. Allen
Affiliation:
Department of Physics, State University of New York at Stony Brook, Stony Brook, NY 11794-3800
R. Car
Affiliation:
Scuola Internazionale Superiore di Studi Avanzati, Strada Costiera 11, Trieste 34014, Italy
M. Parrinello
Affiliation:
Scuola Internazionale Superiore di Studi Avanzati, Strada Costiera 11, Trieste 34014, Italy
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Abstract

The structural and electronic properties of liquid arsenic are calculated using density-functional quantum theory to calculate forces and trajectories of atoms. A semiconducting gap of 0.4 eV is found, and a coordination number of 2.8, close to the experimental values of 0.5 eV and 3. Our results support the existence of a Peierls-type distortion in liquid arsenic.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 229
Copyright
Copyright © Materials Research Society 1989

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