论文标题
在压力下，S-P-H三元氢化物的结构多样性和超导性
Structural Diversity and Superconductivity in S-P-H Ternary Hydrides Under Pressure
论文作者
论文摘要
进化结构搜索显示，在压力下，S-p-H三元相图中有很多稳定和低触觉亚稳态的阶段。从拥有一维链，基于S-H或S-p-H方形晶格的二维纸以及S-H或P-H蜂窝以及笼子样结构的二维纸以及笼子样结构的结构类型的各种晶体结构类型。某些类似笼子的结构可以源自掺杂高压高温超导$ im \ bar {3} m $ h $ h $ _3 $ _3 $ s与磷的相位。大多数发现的化合物都是金属的，但是源自$ im \ bar {3} m $ h $ _3 $ _3 $ s的晶格的质量低，p掺杂水平较低，将具有最高的超导临界温度（$ t_c $ s）。磷的倾向是假设八面体配位的倾向以及类似的硫和磷的半径是将高密度保持在费米水平的高密度，以$ im \ bar {3} m $ s $ s $ s $ _ {0.875} $ p $ _ {0.125} $ _ $ _ $ _ $ _ $ _ $ _ $ _3 $ _3 $ _3 $ t $ t $在200〜GPA。
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.
