Showing 1 - 2 of 2 UKAEA Paper Results
-
2007
We present a bond-order potential BOP for the bcc transition metal tungsten. The bond-order potentials are a real-space semiempirical scheme for the description of interatomic interactions based on the tight-binding approximation. In the hierarchy of atomic-scale-modeling methods the BOPs thus provide a direct bridge between electronic-structure an…
-
2007
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…
Page 1 of 1