Alloy-Stabilized Semiconducting and Magnetic Zinc-Blende Phase of MnTe

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 Å, extrapolation of the data for the zinc-blende alloy ${\mathrm{Cd}}_{1-x}{\mathrm{Mn}}_x\mathrm{Te}$ to $x=1\mathrm{}$ suggests an alloy-stabilized MnTe phase with very different properties: a band gap of ∼3 eV and a Mn-Te bond length of 2.73 Å. 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.