Electronic structure of antimony from density-functional calculations and angle-resolved photoemission

The electronic band structure of antimony was determined theoretically by an ab initio density-functional calculation and compared to an experimental study by angle-resolved ultraviolet photoemission spectroscopy. Most of the experimental results can be explained by direct transitions to free-electron states in a potential V0, with good agreement between theory and experiment. Experimental quasiparticle energies for the three upper valence bands are given at Γ, T, U, W, L, and X. Some deviations, especially near T, are attributed to exchange-correlation self-energy effects. One experimentally observed band is tentatively identified as a surface state.