Abstract

While MnTe has the stable NiAs structure with a direct band gap of 1.30 eV and a Mn-Te bond length of 2.92 \AA{}, extrapolation of the data for the zinc-blende alloy ${\mathrm{Cd}}_{1\ensuremath{-}x}{\mathrm{Mn}}_{x}\mathrm{Te}$ to $x=1$ suggests an alloy-stabilized MnTe phase with very different properties: a band gap of \ensuremath{\sim}3 eV and a Mn-Te bond length of 2.73 \AA{}. We model the structural, magnetic, and electronic properties of such a hitherto unknown zinc-blende-like MnTe phase through spin-polarized total-energy calculations, and report its unusual properties in both ferromagnetic and antiferromagnetic spin ordering.

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