Abstract
The ab initio pseudopotential method within the local density functional formalism is applied to study stacking faults along the [111] direction in silicon. This is the first case where the stacking fault energy is obtained from first principles and found to be in reasonably good agreement with experimental values. The Hellmann-Feynman theorem is used to study the forces on atoms near the fault. Defect states are found within the energy gap region.
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Chou, M.Y., Louie, S.G., Cohen, M.L. (1985). Theoretical Study of Stacking Faults in Silicon. In: Chadi, J.D., Harrison, W.A. (eds) Proceedings of the 17th International Conference on the Physics of Semiconductors. Springer, New York, NY. https://doi.org/10.1007/978-1-4615-7682-2_8
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DOI: https://doi.org/10.1007/978-1-4615-7682-2_8
Publisher Name: Springer, New York, NY
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