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Cyclic-Cluster Mindo/3 Computations of The Lattice Constant and Band Structure of Boron Nitride, Diamond and Silicon Carbide
Published online by Cambridge University Press: 26 February 2011
Abstract
We have employed a 32 atom cyclic-cluster and the Modified Intermediate Neglect of Differential Overlap (MINDO/3) method to compute the lattice constant, band structure, heat of formation and other properties of cubic boron nitride, diamond and silicon nitride. The computational scheme we have employed will permit studies of defects in these materials.
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- Copyright © Materials Research Society 1990