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First-Principles Study of π-Bonded (100) Planar Defects in Diamond
Published online by Cambridge University Press: 10 February 2011
Abstract
A periodic density functional study of the high-energy π-bonded (100) stacking fault in diamond that can serve as a prototype of a twist grain boundary has been carried out. Information on formation energies, geometries and the electronic structure has been obtained. A single point electronic structure calculation of a ∑5 twist grain boundary based on the geometry taken from a molecular dynamics simulation has also been performed.
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- Copyright © Materials Research Society 1999