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Ab-Initio Theory of Defect Structure in a-Si iH

  • Yaneer Bar-Yam (a1) and J. D. Joannopoulos (a1)

Abstract

It has recently become feasible that theory Will be able to predict the structure of solids “ab-initio”, using only the atomic number of the constituent atoms as input. This is based on recent advances in density-functional theory and pseudopotential theory. A simple physical introduction of the concepts underlying these theories is presented. Special emphasis is given to examining the structure and effective correlation energies of defects in amorphous Si.

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