M. T. Yin and Marvin L. Cohen
Phys. Rev. B 29, 6996 – Published 15 June 1984
ABSTRACT
The graphitic phases of C and Si are studied with the use of the pseudopotential local-density-functional approach. For graphite, good agreement with experiment is obtained for the in-plane lattice constant, interlayer spacing, isotropic bulk modulus, and graphite-diamond structural energy difference. Graphitic Si has relatively weak bonding and its formation is unlikely since its energy is 0.71 eV/atom higher than the diamond phase and a large negative pressure of -69 kbar is required.
DOI:https://doi.org/10.1103/PhysRevB.29.6996
©1984 American Physical Society
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