Exploring the Coexistence Conditions and Intrinsic Relationships between Electrides, Superconductivity, Kagome Lattice, and Superionic Behaviors in Li-Ge Compounds

XW Wang and WT Tang and XW Sun and ZJ Liu and BH Cao and MX Yang and YB Sun and T Cui and L Li and FB Tian, ACS MATERIALS LETTERS, 6, 3697-3704 (2024).

DOI: 10.1021/acsmaterialslett.4c01047

A systematic prediction of crystal structures of the LixGe (x = 1-8) system is performed using a combination of structure prediction and ab initio calculations coupled with deep learning methods. The structural features are discussed in terms of high-coordination and layered structures. The Dirac cones, flat bands, and van Hove singularities in the Kagome lattice formed by interstitial quasi-atoms, Li, and Ge atoms are explored. The superconductivity of the Li5Ge-P6/mmm is also predicted at 0-100 GPa. The deep learning simulations revealed that the Ge atoms in the Li5Ge-P6/mmm remained solid at 0 GPa and 400 K, while the Li atoms melted and entered a superionic state. Finally, the P-T phase diagram of Li5Ge-P6/mmm is presented at pressures from 0 to 100 GPa. Our results indicate that the layered and high coordination structures in Li-rich compounds provide an excellent platform for understanding the abundant physical properties and their coexistence.

Return to Publications page