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.
@article{arxiv.mtrl-th/9502002,
title = {First-principle study of excitonic self-trapping in diamond},
author = {Francesco Mauri and Roberto Car},
journal= {arXiv preprint arXiv:mtrl-th/9502002},
year = {2016}
}