Emergence of non-centrosymmetric topological insulating phase in BiTeI under pressure

M.S. Bahramy (), B.-J. Yang, R. Arita and N. Nagaosa
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M.S. Bahramy: Correlated Electron Research Group (CERG), RIKEN-ASI
B.-J. Yang: Correlated Electron Research Group (CERG), RIKEN-ASI
R. Arita: Correlated Electron Research Group (CERG), RIKEN-ASI
N. Nagaosa: Correlated Electron Research Group (CERG), RIKEN-ASI

Nature Communications, 2012, vol. 3, issue 1, 1-7

Abstract: Abstract The spin–orbit interaction affects the electronic structure of solids in various ways. Topological insulators are one example in which the spin–orbit interaction leads the bulk bands to have a non-trivial topology, observable as gapless surface or edge states. Another example is the Rashba effect, which lifts the electron-spin degeneracy as a consequence of the spin–orbit interaction under broken inversion symmetry. It is of particular importance to know how these two effects, that is, the non-trivial topology of electronic states and the Rashba spin splitting, interplay with each other. Here we show through sophisticated first-principles calculations that BiTeI, a giant bulk Rashba semiconductor, turns into a topological insulator under a reasonable pressure. This material is shown to exhibit several unique features, such as a highly pressure-tunable giant Rashba spin splitting, an unusual pressure-induced quantum phase transition, and more importantly, the formation of strikingly different Dirac surface states at opposite sides of the material.

Date: 2012
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DOI: 10.1038/ncomms1679

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