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Carbon structures and defect-planes in diamond at high pressure

Authors: S. Botti, M. Amsler, J.A. Flores-Livas, P. Ceria, S. Goedecker, and M.A.L. Marques

Ref.: Phys. Rev. B 88, 014102 (2013)

Abstract: We performed a systematic structural search of high-pressure carbon allotropes for unit cells containing from 6 to 24 atoms using the minima hopping method. We discovered a series of new structures that are consistently lower in enthalpy than the ones previously reported. Most of these include 5+7 or 4+8-membered rings, and can therefore be placed in the families proposed by Niu et al. [H. Niu, et al., Phys. Rev. Lett. 108, 135501 (2012)]. However, we also found three more families with competitive enthalpies, and that contain 5+5+8-membered rings, sp2 motives, or buckled hexagons. These structures are likely to play an important role in dislocation planes and in structural defects of diamond and hexagonal diamond.

Citations: 26 (Google scholar)

DOI: 10.1103/PhysRevB.88.014102

URL: link.aps.org

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Bibtex:

@article{Botti_2013,
	doi = {10.1103/physrevb.88.014102},
	url = {https://doi.org/10.1103%2Fphysrevb.88.014102},
	year = 2013,
	month = {jul},
	publisher = {American Physical Society ({APS})},
	volume = {88},
	number = {1},
	author = {Silvana Botti and Maximilian Amsler and Jos{\'{e}} A. Flores-Livas and Paul Ceria and Stefan Goedecker and Miguel A. L. Marques},
	title = {Carbon structures and defect planes in diamond at high pressure},
	journal = {Physical Review B}
}