Zhong Xin, Li Xue, Yang Lihua, Wang Dandan, Qu Xin, Liu Hanyu
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, Jilin Normal University, Changchun 130103, P. R. China.
J Phys Chem Lett. 2021 Feb 18;12(6):1671-1675. doi: 10.1021/acs.jpclett.0c03470. Epub 2021 Feb 8.
In this letter, we have performed extensive swarm-intelligence structure searching simulations on the Li-Ag system at high pressures. As a result, LiAg is predicted to become stable at high pressures. Moreover, we have also identified several pressured-stabilized structures for the Li-Ag system. The further electronic density of states and electron localization function calculations reveal the metallic feature of predicted structures. Crystal orbital Hamilton population (COHP) calculations indicate the strong interaction between Li atoms, leading to the formation of Li-ring configurations in Li-rich Li-Ag structures. Our current results highlight the role of pressure in determining the stability for unexpected stoichiometry in the Li-Ag system.
在这封信中，我们在高压下对锂 - 银体系进行了广泛的群智能结构搜索模拟。结果表明，预测LiAg在高压下会变得稳定。此外，我们还确定了锂 - 银体系的几种压力稳定结构。进一步的态密度和电子定位函数计算揭示了预测结构的金属特性。晶体轨道哈密顿布居（COHP）计算表明锂原子之间存在强相互作用，导致富锂的锂 - 银结构中形成锂环构型。我们目前的结果突出了压力在确定锂 - 银体系中意外化学计量比稳定性方面的作用。
