Ground-state properties of diamond
- 15 November 1981
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 24 (10), 6121-6124
- https://doi.org/10.1103/physrevb.24.6121
Abstract
The ground-state properties of diamond are investigated using an ab initio density-functional pseudopotential scheme. The calculated equilibrium lattice constant, cohesive energy, and bulk modulus are in excellent agreement with experiment. Unlike Si, a double hump is found in the valence-electron charge density along the tetrahedral bonds.Keywords
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