To understand the crystal structure of n-diamond, a hydrogen-doped (H-doped) diamond model has been investigated using first principles calculations. In particular, hydrogen concentration dependent elastic constants and lattice parameters for the H-doped diamond have been analyzed. Our results indicate that when the hydrogen concentration is less than 19 at.%, the H-doped diamond is mechanically stable. When the hydrogen concentration is about 4 at.%, the optimized lattice parameter, simulated XRD pattern and electronic properties for the H-doped diamond all agree well with the corresponding experimental values of n-diamond. The results imply that the n-diamond is likely to be an H-doped diamond.
@article{arxiv.1102.5200,
title = {Hydrogen-doped cubic diamond and the crystal structure of n-diamond},
author = {Bin Wen and Roderick Melnik and Shan Yao and Tingju Li},
journal= {arXiv preprint arXiv:1102.5200},
year = {2015}
}
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