Using genetic algorithms for an unbiased structure search and first-principles total-energy calculations, a stable manganese nitride, Mn3N, is discovered. Mn3N is a nonmagnetic metal and isostructural to superhard Re3N. Mn3N exhibits a large bulk modulus and incompressibility comparable to that of the ultra-incompressible OsB. We show that the large bulk modulus can be attributed to the strong covalent bonding in this system. Phonon calculations and analysis confirm the dynamical stability of the Mn3N compound. We also show that weak electron–phonon coupling leads to a small superconducting transition temperature for Mn3N.

中文翻译：

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第一性原理遗传算法预测的超不可压缩Mn3N化合物

使用遗传算法进行无偏结构搜索和第一性原理总能量计算，发现了稳定的氮化锰 Mn3N。Mn3N 是一种非磁性金属，与超硬 Re3N 具有同构。Mn3N 表现出与超不可压缩 OsB 相当的大体积模量和不可压缩性。我们表明大体积模量可归因于该系统中的强共价键。声子计算和分析证实了 Mn3N 化合物的动态稳定性。我们还表明，弱电子 - 声子耦合导致 Mn3N 的超导转变温度很小。