论文标题
高通量计算搜索二维二进制化合物：能量稳定性与三维对应物的合成性
High-throughput computational search for two-dimensional binary compounds: Energetic stability versus synthesizability of three-dimensional counterparts
论文作者
论文摘要
使用第一原则计算，研究了二维（2D）二进制化合物$ xy $的能量稳定性，其中$ x $和$ y $表示金属元素在周期表中的li到pb。在这里研究了弯曲蜂窝（BHC），弯曲的广场，B2，L1 $ _0 $和B $ _H $结构中的1081种化合物。对于在BHC结构中具有负形成能的化合物或可以具有B $ _H $结构的化合物，还计算了2D结构的声子分散体。我们证明（i）负面的能量既不是足够的，也不是产生2D化合物的动态稳定性的条件； （ii）如果B $ _H $结构中的化合物通过实验合成，则BHC结构中的结构是动态稳定的。
Using first principles calculations, the energetic stability of two-dimensional (2D) binary compounds $XY$ is investigated, where $X$ and $Y$ indicate the metallic element from Li to Pb in the periodic table. Here, 1081 compounds in the buckled honeycomb (BHC), buckled square, B2, L1$_0$, and B$_h$ structures are studied. For the compounds that have negative formation energy in the BHC structure or the compounds that can have the B$_h$ structure, the phonon dispersions of the 2D structures are also calculated. We demonstrate that (i) a negative formation energy is neither a sufficient nor necessary condition for yielding the dynamical stability of 2D compounds; and (ii) if a compound in the B$_h$ structure has been synthesized experimentally, that in the BHC structure is dynamically stable.
