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Ab initio study of topological surface states of strained HgTe

The topological surface states of mercury telluride (HgTe) are studied by ab initio calculations assuming different strains and surface terminations. For the Te-terminated surface, a single Dirac cone exists at the $Γ$ point. The Dirac point shifts up from the bulk valence bands into the energy gap when the substrate-induced strain increases. At the experimental strain value (0.3%), the Dirac point lies slightly below the bulk valence band maximum. A left-handed spin texture was observed in the upper Dirac cone, similar to that of the Bi$_2$Se$_3$-type topological insulator. For the Hg-terminated surface, three Dirac cones appear at three time-reversal-invariant momenta, excluding the $Γ$ point, with nontrivial spin textures.