Showing 1 - 1 of 1 UKAEA Paper Results
2007
M. J. Cawkwell D. Nguyen-Manh D. G. Pettifor V. Vitek
A tight-binding based bond-order potential BOP has been constructed for the fcc transition metal iridium that includes explicitly only d orbitals in the evaluation of the total energy.We show that hybridization between the nearly free electron sp band and the unsaturated covalently bonded d orbitals is important in determining the relative stabilit…
Published