C. Barreteau et al., ELECTRONIC-STRUCTURE AND TOTAL-ENERGY OF TRANSITION-METALS FROM AN SPD TIGHT-BINDING METHOD - APPLICATION TO SURFACES AND CLUSTERS OF RH, Physical review. B, Condensed matter, 58(15), 1998, pp. 9721-9731
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].