Experimental and theoretical investigations of the electronic structure of Ni–X (X = Al, Si, P) systems

Abstract

For the stoichiometric compounds Ni–X (X=Si, Al, P), the X-ray photoelectron spectra of valence bands are obtained and calculations of their electronic structure are carried out by the tight-binding linear muffin-tin orbital atomic sphere approximation (TB-LMTO-ASA) method. A satisfactory agreement of the X-ray photoelectron spectra and the calculated density of states curves is obtained. It is shown that with the increase of the second component p-electrons, the hybridization of d(Me) and p(X) electrons decreases, the probability of d–p resonance increases and the contribution of p(X) states near E f increases too.