Geometry and quantum delocalization of interstitial oxygen in silicon
Emilio Artacho, Arturo Lizon-Nordstrom, Felix Yndurain
Abstract
The problem of the geometry of interstitial oxygen in silicon is settled by proper consideration of the quantum delocalization of the oxygen atom around the bond-center position. The calculated infrared absorption spectrum accounts for the 517 and 1136 cm-1 bands in their position, character, and isotope shifts. The asymmetric lineshape of the 517 cm-1 peak is also well reproduced. A new, non-infrared-active, symmetric-stretching mode is found at 596 cm-1. First-principles calculations are presented supporting the nontrivial quantum delocalization of the oxygen atom.
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