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

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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Correspondence to Yaneer Bar-Yam.

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This work was supported in part by NSF Grant # DMR84-81715.

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Bar-Yam, Y., Joannopoulos, J.D. Ab-Initio Theory of Defect Structure in a-Si iH. MRS Online Proceedings Library 70, 97–106 (1986). https://doi.org/10.1557/PROC-70-97

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