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- W2128575550 abstract "The total energy of metallic copper as a function of the atomic radius is calculated. The model assumes that in copper one has nearly free s-electrons in OPW states and d-electrons localized at the ions in atomic-like orbitals. The coulomb interactions in the energy are calculated by using the model of neutral spheres, while the kinetic and exchange contributions to the S2-energy are approximated by the exchange charge model. Instead of the familiar Born-Mayer repulsion, which was found to lead to controversies in the case of copper, the d-type interaction energy shows a more complex behaviour having a minimum near the equilibrium atomic radius. The prediction for the cohesive energy and the equation of state is reasonable, the calculated value for the Ashcroft radius for s-electrons agrees remarkably with the ab initio estimate. The atomic-like orbitals minimizing the total energy are somewhat more extended than the real atomic wave-functions." @default.
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- W2128575550 date "1974-09-01" @default.
- W2128575550 modified "2023-10-14" @default.
- W2128575550 title "On the volume dependence of the total energy and the equation of state for copper" @default.
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- W2128575550 doi "https://doi.org/10.1016/s0022-3697(74)80130-7" @default.
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