Extra-atomic relaxation energies for the 3d-transition metal series obtained with SCF hole-state calculations |
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| Authors: | R. Hoogewijs L. Fiermans J. Vennik |
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| Affiliation: | Laboratorium voor Kristallografie en Studie van de Vaste Stof, Rijksuniversiteit Gent, B 9000 Gent, Belgium |
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| Abstract: | A method to calculate extra-atomic relaxation energies is presented. It is based on the use of SCF hole-state calculations. The ERea (2s) and ERea (2p) values obtained for the 3d-transition metal series are in fair agreement with experimental values. |
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