Electronic structure and total energy of transition metals from an <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mi>spd</mi></math></span> tight-binding method: Application to surfaces and clusters of Rh

C. Barreteau; D. Spanjaard; M. C. Desjonquères

doi:10.1103/PhysRevB.58.9721

Electronic structure and total energy of transition metals from an $spd$ tight-binding method: Application to surfaces and clusters of Rh

C. Barreteau, D. Spanjaard, and M. C. Desjonquères

Phys. Rev. B 58, 9721 – Published 15 October 1998

Abstract

We present a method for obtaining a transferable tight-binding parametrization of the valence band of monoatomic transition metals in an orthogonal $spd$ 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 compared with first-principles calculations. The agreement is excellent and thus this parametrization will be very useful for the study of extended defects.