Alloy-stabilized semiconducting and magnetic zinc-blende phase of MnTe.
Alloy-stabilized semiconducting and magnetic zinc-blende phase of MnTe.
复制标题
合金稳定的半导体和磁性闪锌矿相 MnTe。
DOI：
10.1103/physrevlett.56.2391
复制
发表时间：
1986
影响因子：
8.6
通讯作者：
Zunger
中科院分区：
文献类型：
--
作者：
Wei;Zunger
虽然MnTe具有直接带隙为1.30 eV且Mn-Te键长为2.92埃圈的稳定NiAs结构，但将锌-镍合金Cd/sub 1-//sub x-italic/Mn/sub x-italic/Te的数据外推到x-italic = 1表明合金稳定的MnTe相具有非常不同的性质：带隙为~ 3 eV且Mn-Te键长为2.73埃圈。我们模型的结构，磁性和电子特性，这样一个迄今为止未知的zinc类MnTe相通过自旋极化的总能量计算，并报告其不寻常的性质在铁磁和反铁磁自旋排序。
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 A-circle, extrapolation of the data for the zinc-blende alloy Cd/sub 1-//sub x-italic/Mn/sub x-italic/Te to x-italic = 1 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 A-circle. 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.