Ab initioinvestigation of Bi-covered GaSb(110) surfaces

Abstract

We present theoretical studies for the Bi chemisorbed GaSb(110) surface using ab initio pseudoptential calculations. Our results give strong support that the metastable $(1\ifmmode\times\else\texttimes\fi{}1)$ phase is best described by the epitaxially continued layer structure. We also investigate a number of structures for the stable $(1\ifmmode\times\else\texttimes\fi{}2)$ phase and conclude that the system is best described by the modified epitaxially continued layer structure mechanism reported by van Gemmeren et al. The calculated electronic structure is found to be in excellent agreement for both phases with angle-resolved ultraviolet photoemission spectroscopy data presented by McIlroy et al., whereas geometric parameters agree excellently with those obtained by van Gemmeren et al.