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Ab-Initio Theory of Defect Structure in a-Si iH
Published online by Cambridge University Press: 28 February 2011
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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- Copyright © Materials Research Society 1986