First-principle study of excitonic self-trapping in diamond

Details First-principle study of excitonic self-trapping in diamond First-principle study of excitonic self-trapping in diamond

1995-02-04

arxiv.org/abs/mtrl-th/9502002v1

Physics

Condensed Matter

Materials Science

12 pages, RevTex file, 3 Postscript figures

Scientific paper

10.1103/PhysRevLett.75.3166

We present a first-principles study of excitonic self-trapping in diamond. Our calculation provides evidence for self-trapping of the 1s core exciton and gives a coherent interpretation of recent experimental X-ray absorption and emission data. Self-trapping does not occur in the case of a single valence exciton. We predict, however, that self-trapping should occur in the case of a valence biexciton. This process is accompanied by a large local relaxation of the lattice which could be observed experimentally.

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