Microstructure from joint analysis of experimental data and ab initio interactions: Hydrogenated amorphous silicon

@article{Biswas2014MicrostructureFJ,
  title={Microstructure from joint analysis of experimental data and ab initio interactions: Hydrogenated amorphous silicon},
  author={Parthapratim Biswas and David Alan Drabold and Raymond Atta-Fynn},
  journal={Journal of Applied Physics},
  year={2014},
  volume={116},
  pages={244305}
}
A study of the formation of voids and molecular hydrogen in hydrogenated amorphous silicon is presented based upon a hybrid approach that involves inversion of experimental nuclear magnetic resonance data in conjunction with ab initio total-energy relaxations in an augmented solution space. The novelty of this approach is that the voids and molecular hydrogen appear naturally in the model networks unlike conventional approaches, where voids are created artificially by removing silicon atoms… 

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