论文标题
Megabar压力下的samarium氢化体的计算预测
Computational prediction of samarium hydride at megabar pressure
论文作者
论文摘要
属于植物多水的广泛类别的氢化物尚未在高压下进行实验测试。 In this study, we use random structure searches to explore multiple possible stoichiometries and propose SmH$_2$ with a layered hexagonal structure in the $P6/mmm$ space group and SmH$_6$ with hydrogen clathrate structures in the Im-3m space group as theoretically stable phases of samarium hydrides at a wide range of pressures centered around $200$ GPa.我们进一步结合了密度功能理论的第一原理方法和动态均值场理论，以探索samarium hydrides的多体相关性，报告的电子和声子分散剂以及状态的密度，并评估电子phonon驱动的超导性，以调查低临界温度的低临界温度。
Samarium hydrides, belonging to the broad class of lanthanide polyhydrides, have yet to be experimentally tested at high pressure. In this study, we use random structure searches to explore multiple possible stoichiometries and propose SmH$_2$ with a layered hexagonal structure in the $P6/mmm$ space group and SmH$_6$ with hydrogen clathrate structures in the Im-3m space group as theoretically stable phases of samarium hydrides at a wide range of pressures centered around $200$ GPa. We further combine the first-principles methods of density functional theory and dynamical mean-field theory to explore many-body correlations in samarium hydrides, reporting electron and phonon dispersions and densities of states, and also evaluate the electron-phonon driven superconductivity to investigate low critical temperatures at $200$ GPa.
