November 15, 1981Physical review. B, Condensed matter
Ground-state properties of diamond
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Implication
Ab initio density-functional investigation reveals diamond's ground-state properties with implications for its applications.
Key Points
- This research aims to investigate the ground-state properties of diamond using advanced computational methods.
- Employed an ab initio density-functional pseudopotential scheme for calculations.
- Determined key properties including equilibrium lattice constant, cohesive energy, and bulk modulus.
- Analyzed the electron charge density along the tetrahedral bonds.
- Equilibrium lattice constant, cohesive energy, and bulk modulus align closely with experimental values.
- A unique double hump in the valence-electron charge density was observed along diamond's tetrahedral bonds.
Cite This Study
Yin et al. (1981) studied this question.