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Visual revelations from silicon ab initio calculations

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4 Author(s)
Wolfe, R.H. ; IBM Thomas J. Watson Res. Center, Yorktown Heights, NY, USA ; Needels, M. ; Arias, T. ; Joannopoulos, John D.

The use of volumetric rendering for interpreting the computed electronic structure of solids is discussed. The structure, manifested as an atomic-scale 3-D electronic charge density, is computed from a pure mathematical model. The mathematical technique represents a class of ab initio computations that predict the atomic structure by solving the equations of quantum mechanics, wherein all configuration parameters except the atomic number are under the analyst's control. Some physics aspects of electronic structure of solids are reviewed. The use of this visualization technique to interpret the computations for silicon with an oxygen impurity and for room-temperature silicon is described.<>

Published in:

Computer Graphics and Applications, IEEE  (Volume:12 ,  Issue: 4 )

Date of Publication:

July 1992

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