ELECTRONIC LOCALIZED AND RESONANCE STATES OF INP(1 1 0) SURFACE - AN AB-INITIO LMTO APPROACH

We present results of a comprehensive and systematic study of localize d and resonance electron states on a InP(110) zinc-blende surface by e mploying the first-principles full-potential self-consistent linear mu ffin tin orbital (LMTO) method. Intrinsic surface states appear in the fundamental energy gap region which shift towards the bulk valence an d the conduction band region when the relaxation of the surface atoms are considered. Orbital characters of the surface states at Gamma, X, M, X' symmetry points have been identified. A detailed analysis of the surface localized and resonance states reveal that the present result s obtained for the first time are in excellent agreement with the avai lable experimental data. (C) 1998 Elsevier Science B.V. All rights res erved.