论文标题
在高压下（CE，LA）H9的动力稳定性和超导性
Dynamical stability and superconductivity of (Ce,La)H9 under high pressure
论文作者
论文摘要
最近的实验表明，CEH9和（CE，LA）H9可以在90-170GPA之间的高压下合成，并成为具有高度超导临界温度（TC）的超导体。在这项工作中，我们对A（CE，LA）H9化合物进行了理论研究，其中CE：LA比率等于1。我们使用了密度功能理论，并且{\ IT ab intib} Molecular Dynamics（AIMD）方法。从声子分散体中，K点声子周围存在一些不稳定的模式。然后，我们在203K左右进行了AIMD模拟，发现该化合物变得稳定。可以计算超导光谱函数。我们发现$λ$在200GPA时高达3.0。通过在强耦合方面使用Allen-Dynes修饰的McMillan方程，我们发现TC = 200GPA的TC = 87K。
Recent experiments have shown that CeH9 and (Ce,La)H9 can be synthesized under high pressure between 90-170GPa and become a superconductor with a high value of superconducting critical temperature (Tc) between 100-200K. In this work, we performed a theoretical study of a (Ce,La)H9 compound where the Ce:La ratio is equal to 1. We used the density functional theory and the {\it ab initio} molecular dynamics (AIMD) method. From the phonon dispersion, there exist some unstable modes around the K-point phonons. Then, we performed AIMD simulation at around 203K and found that the compound becomes stable. The superconducting spectral function can be calculated. We found that $λ$ is as high as 3.0 at 200GPa. By using Allen-Dynes-modified McMillan equation in the strong coupling regime, we found that Tc = 87K at 200GPa.
