Total Energy as a Function of Lattice Parameter for Copper via the Self-Consistent Augmented-Plane-Wave Method
- 15 December 1973
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 8 (12), 5391-5397
- https://doi.org/10.1103/physrevb.8.5391
Abstract
The exchange approximation was used in self-consistent augmented-plane-wave calculations on metallic copper. The value assigned to (0.7225) was chosen to yield zero pressure at the experimentally determined lattice spacing, and the calculations were carried out for six different lattice parameters. The total energy as a function of lattice parameter, resulting from these calculations, was used to determine pressure as a function of lattice parameter, cohesive energy, and compressibility. The cohesive-energy calculation gave 0.286 Ry, which is within 11% of the experimental value of 0.257 Ry. The compressibility, as calculated for two sets of calculated pressure as a function of lattice parameter, was found to agree with the experimental value to within 7% for one set of pressures and to within 4% for the other.
Keywords
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