We report a high-throughput first-principles characterization of the structural, mechanical, electronic, and vibrational properties of tetragonal single-layer transition metal Xenes (t-TMXs). Our calculations revealed 22 dynamically, mechanically and chemically stable structures among the 96 possible free-standing layers present in the t-TMX family. As a fingerprint for their structural identification, we identified four characteristic Raman active phonon modes, namely three in-plane and one out-of-plane optical branches, with various intensities and frequencies depending on the material in question. Spin-polarized electronic calculations demonstrated that anti-ferromagnetic (AFM) metals, ferromagnetic (FM) metals, AFM semiconductors, and non-magnetic semiconductor materials exist within this family, evidencing the potential of t-TMXs for further use in multifunctional heterostructures.

中文翻译：

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四方过渡金属 Xenes 的高通量分析

我们报告了四方单层过渡金属 Xenes (t-TMXs) 的结构、机械、电子和振动特性的高通量第一性原理表征。我们的计算揭示了 t-TMX 系列中存在的 96 个可能的独立层中的 22 个动态、机械和化学稳定结构。作为结构识别的指纹，我们确定了四种特征拉曼主动声子模式，即三种面内和一种面外光分支，根据所讨论的材料具有不同的强度和频率。自旋极化电子计算表明反铁磁 (AFM) 金属、铁磁 (FM) 金属、AFM 半导体和非磁性半导体材料存在于该族中，