Geometry and quantum delocalization of interstitial oxygen in silicon

Details Geometry and quantum delocalization of interstitial oxygen in silicon Geometry and quantum delocalization of interstitial oxygen in silicon

1994-12-15

arxiv.org/abs/cond-mat/9412079v1

Phys. Rev. B 51, 7862 (1995)

Physics

Condensed Matter

uuencoded, compressed postscript file for the whole. 4 pages (figures included), accepted in PRB

Scientific paper

10.1103/PhysRevB.51.7862

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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