Structurally induced semimetal-to-semiconductor transition in 1T-TiSe2

We show that observed changes in the nature of the conducting state of 1T-TiSe2 in going from the normal semimetallic state to the charge-density-wave semiconducting state can be successfully modeled by variation of a single structural parameter, z, which modulates the Ti-Se bond length. These ab initio band-structure results lead to a number of interesting experimental consequences.