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Cyclic-Cluster Mindo/3 Computations of The Lattice Constant and Band Structure of Boron Nitride, Diamond and Silicon Carbide

  • Lawrence C. Snyder (a1), Arthur H. Edwards (a2) and Peter Deak (a3)

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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Cyclic-Cluster Mindo/3 Computations of The Lattice Constant and Band Structure of Boron Nitride, Diamond and Silicon Carbide

  • Lawrence C. Snyder (a1), Arthur H. Edwards (a2) and Peter Deak (a3)

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