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Hydrogen-doped cubic diamond and the crystal structure of n-diamond

By Bin Wen, Roderick Melnik, Shan Yao and Tingju Li


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.Comment: This paper has been published by a peer-reviewed Journa

Topics: Condensed Matter - Materials Science
Year: 2011
DOI identifier: 10.1016/j.cplett.2011.10.014
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