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Geometry and quantum delocalization of interstitial oxygen in silicon

Emilio Artacho·Arturo Lizon-Nordstrom·Felix Yndurain
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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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Emilio Artacho, Arturo Lizon-Nordstrom, Felix Yndurain. 1994-12-15. Geometry and quantum delocalization of interstitial oxygen in silicon. https://doi.org/10.1103/physrevb.51.7862

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