ELECTRONIC-STRUCTURE AND TOTAL-ENERGY OF TRANSITION-METALS FROM AN SPD TIGHT-BINDING METHOD - APPLICATION TO SURFACES AND CLUSTERS OF RH

We present a method for obtaining a transferable tight-binding paramet rization of the valence band of monoatomic transition metals in an ort hogonal spd basis set. This method, which is based on a fit to bulk ab initio calculations, allows the determination of both the electronic structure and the total energy in geometrically homogeneous systems as well as in systems where not all atoms are equivalent. It is applied to rhodium and the results for surfaces and small clusters are compare d with first-principles calculations. The agreement is excellent and t hus this parametrization will be very useful for the study of extended defects. [S0163-1829(98)07736-4].