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Three-Dimensional Topological Insulators in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="normal">I</mml:mi><mml:mtext mathvariant="normal">−</mml:mtext><mml:mi>III</mml:mi><mml:mtext mathvariant="normal">−</mml:mtext><mml:msub><mml:mi>VI</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>II</mml:mi><mml:mtext mathvariant="normal">−</mml:mtext><mml:mi>IV</mml:mi><mml…
Using first-principles calculations within density functional theory, we investigate the band topology of ternary chalcopyrites of composition $\mathrm{I}\mathrm{\text{\ensuremath{-}}}\mathrm{III}\mathrm{\text{\ensuremath{-}}}{\mathrm{VI}}_{2}$ and $\mathrm{II}\mathrm{\text{\ensuremath{-}}}\mathrm{IV}\mathrm{\text{\ensuremath{-}}}{\mathrm{V}}_{2}$. By exploiting adiabatic continuity of their band structures to the binary 3D-HgTe, combined with direct evaluation of the ${Z}_{2}$ topological invariant, we show that a large number of chalcopyrites can …