标题： S-P-H 三元氢化物在压力下的结构多样性和超导性 显示英文标题

标题： Structural Diversity and Superconductivity in S-P-H Ternary Hydrides Under Pressure

摘要： 进化结构搜索揭示了在压力下S-P-H三元相图中存在大量稳定和低焓的亚稳相。 发现了各种晶体结构类型，从具有一维链的结构，到基于S-H或S-P-H正方形晶格的二维片状结构以及S-H或P-H蜂窝结构，还有类似笼状的结构。 其中一些笼状结构可以通过在高压高温超导$Im\bar{3}m$ H$_3$S 相中掺杂磷元素得到。 大多数发现的化合物都是金属的，然而由$Im\bar{3}m$ H$_3$S 晶格和低水平磷掺杂衍生出的化合物被预测具有最高的超导临界温度（$T_c$s）。 磷倾向于形成八面体配位，以及硫和磷的半径相似，这是在$Im\bar{3}m$S$_{0.875}$P$_{0.125}$H$_3$中保持费米能级高态密度的关键，其 $T_c$估计与 200~GPa 下的 H$_3$S 相似。 显示英文摘要

摘要： Evolutionary structure searches revealed a plethora of stable and low-enthalpy metastable phases in the S-P-H ternary phase diagram under pressure. A wide variety of crystalline structure types were uncovered ranging from those possessing one-dimensional chains, two-dimensional sheets based on S-H or S-P-H square lattices as well as S-H or P-H honeycombs, and cage-like structures. Some of the cage-like structures could be derived from doping the high-pressure high-temperature superconducting $Im\bar{3}m$ H$_3$S phase with phosphorous. Most of the discovered compounds were metallic, however those derived from $Im\bar{3}m$ H$_3$S lattices with low levels of P-doping were predicted to possess the highest superconducting critical temperatures ($T_c$s). The propensity for phosphorous to assume octahedral coordination, as well as the similar radii of sulfur and phosphorous are key to maintaining a high density of states at the Fermi level in $Im\bar{3}m$ S$_{0.875}$P$_{0.125}$H$_3$, whose $T_c$ was estimated to be similar to that of H$_3$S at 200~GPa.