The electronic structure of oxygen in silicon as revealed by volume visualization of Ab initio calculations

Volumetric rendering is applied to the interpretation of atomic-scale data generated from quantum molecular dynamics computations. In particular, for silicon computations it is found that volumetric visualization of the computed 3D electronic charge density is a valuable tool for identifying defect...

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Bibliographic Details
Published inProceeding Visualization '91 pp. 109 - 115
Main Authors Wolfe, R.H., Needels, M., Joannopoulos, J.D.
Format Conference Proceeding
LanguageEnglish
Published IEEE Comput. Soc. Press 1991
Subjects
Clouds
Data visualization
Lattices
Optical surface waves
Oxygen
Physics computing
Quantum computing
Quantum mechanics
Silicon
Surface morphology
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Summary:Volumetric rendering is applied to the interpretation of atomic-scale data generated from quantum molecular dynamics computations. In particular, for silicon computations it is found that volumetric visualization of the computed 3D electronic charge density is a valuable tool for identifying defect states in silicon lattices in which oxygen atoms occur as impurities. Rendering of several judiciously selected ranges of charge density in translucent colors provides an effective means of identifying broken or altered molecular bonds and induced charge excesses in the lattice. The resulting 3D images reveal important features missed previously in 2D charge density contour maps. Stereoscopic 'blink comparison' of image pairs is an extremely valuable way to study the structural differences among various configurations, and animation provides significant insight into the molecular dynamics.< >
ISBN:0818622458
9780818622458
DOI:10.1109/VISUAL.1991.175786