LMTO method with the most localised orbitals for surface electronic structures

Abstract

A new method is introduced for treating the electronic structure of a solid surface by means of the linear muffin-tin orbital (LMTO) method with the most localised orbitals. This method is applicable to both the thin-film geometry and the semi-infinite crystal geometry. As a test of the method, calculations are performed in a simple surface dipole field model for the Cu (001) surface of a film of 15 atomic layers. The localised and resonance states are discussed in detail in terms of the bond orbitals and the canonical description is proposed.