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Properties of Liquid As: A First Principles Calculation
Published online by Cambridge University Press: 28 February 2011
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.
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- Copyright © Materials Research Society 1989