Abstract
We have calculated the surface energy and work function of the light actinides Fr, Ra, Ac, Th, Pa, U, Np, and Pu by means of a Green's-function technique based on the linear-muffin-tin-orbitals method within the tight-binding representation. In these calculations we apply an energy functional which combines the kinetic energy calculated within the atomic-sphere approximation with Coulomb- and exchange-correlation-energy terms calculated by means of the complete nonspherically symmetric charge density derived from the atomic-sphere potential within nonoverlapping and space-filling cells. The calculated surface energies and work functions are in good agreement with the limited experimental data.
Original language | English |
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Journal | Physical Review B |
Volume | 49 |
Issue number | 16 |
Pages (from-to) | 11288-11292 |
ISSN | 2469-9950 |
DOIs | |
Publication status | Published - 1994 |
Bibliographical note
Copyright (1994) by the American Physical Society.Keywords
- ELECTRONIC-STRUCTURE
- DENSITY
- ELEMENTAL METALS