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.
Keywords
PseudopotentialGraphiteMaterials scienceDiamondBulk modulusCondensed matter physicsLattice constantSiliconDensity functional theoryIsotropyModulusAtom (system on chip)Phase (matter)Composite materialPhysicsComputational chemistryChemistry
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Publication Info
- Year
- 1984
- Type
- article
- Volume
- 29
- Issue
- 12
- Pages
- 6996-6998
- Citations
- 243
- Access
- Closed
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Cite This
Ming Yin,
Marvin L. Cohen
(1984).
Structural theory of graphite and graphitic silicon.
Physical review. B, Condensed matter
, 29
(12)
, 6996-6998.
https://doi.org/10.1103/physrevb.29.6996
Identifiers
- DOI
- 10.1103/physrevb.29.6996