论文标题
亚电势现金$ _3 $阶段，由HS蜂窝状纸组成，在压力下超导
A Metastable CaSH$_3$ Phase Composed of HS Honeycomb Sheets that is Superconducting Under Pressure
论文作者
论文摘要
进化搜索预测了可以在100-300 〜GPA压力下合成的许多三元阶段。 $ P6_3/MMC $现金$ _2 $，$ PNMA $现金$ _2 $，$ CMC2_1 $现金$ _6 $，以及$ i \ i \ i \ bar {4} $现金$ _ {20} $由Ca-s lattice组成这些半导体阶段中的H-H债券长度由于h $ _2 $ $ $σ\ rightArrow $ ca d捐赠而拉长，而Ca d $ \ rightarrow $ h $ h $ _2 $ _2 $ $ qu $ = $ back-back-donation通过kubas类似机制。 $ p \ bar {6} m2 $现金$ _3 $，由二维HS和CAH $ _2 $ sheets组成，是稳定的，是金属的\ edit \ edit {128〜gpa}。 Van Hove奇点的存在增加了其在费米水平上的状态密度，并随之增加了超导临界温度，估计在128〜GPA}时估计高如\ edit {$ \ sim $ 100〜K}。这项工作将激发基于\ edit {honeycomb hx（x = s，se，te）和MH $ _2 $（m = mg，ca，ca，sr，ba）层的材料中的超导率的搜索。
Evolutionary searches predicted a number of ternary phases that could be synthesized at pressures of 100-300~GPa. $P6_3/mmc$ CaSH$_2$, $Pnma$ CaSH$_2$, $Cmc2_1$ CaSH$_6$, and $I\bar{4}$ CaSH$_{20}$ were composed of a Ca-S lattice along with H$_2$ molecules coordinated in a ``side-on'' fashion to Ca. The H-H bond lengths in these semiconducting phases were elongated because of H$_2$ $σ\rightarrow$ Ca d donation, and Ca d$\rightarrow$ H$_2$ $σ^*$ back-donation, via a Kubas-like mechanism. $P\bar{6}m2$ CaSH$_3$, consisting of two-dimensional HS and CaH$_2$ sheets, was metastable and metallic above \edit{128~GPa}. The presence of van Hove singularities increased its density of states at the Fermi level, and concomitantly the superconducting critical temperature, which was estimated to be as high as \edit{$\sim$100~K at 128~GPa}. This work will inspire the search for superconductivity in materials based upon \edit{honeycomb HX (X=S, Se, Te), and MH$_2$ (M=Mg, Ca, Sr, Ba) layers} under pressure.
