Transition metal silicides: aspects of the chemical bond and trends in the electronic structure

Abstract

Presents a theoretical investigation of the electronic properties of bulk silicides of near-noble metals (NiSi2, NiSi, Ni2,Si, PdSi, Pd2Si, PtSi and Pt2Si). The theoretical approach is provided by the iterative extended Huckel method. The densities of states of various compounds, differing in silicon content and in the crystal structure, are presented and the main features of the chemical bond are discussed. A detailed comparison with the available experimental data and with other theoretical work is presented. The relevance of the present results for the interpretation of the silicide/silicon interfaces is also discussed.