Self-consistent electronic structure of 7- and 19-layer Cu(001) films

Abstract

Employing the self-consistent linear combination of Gaussian-orbital method, the energy bands of 7- and 19-layer Cu(001) films are calculated with greater numerical accuracy than previously used in the pioneering calculation of Smith et al. This leads to somewhat different surface-charge-density contours and calculated work functions but the large number of $d$-band surface states that they obtained are essentially reproduced here. A new iterative procedure is described which makes the convergence 2-3 times more rapid than standard methods.