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

被引：1

作者：

Wang, Xinwei ^{[1
]}

Tang, Wenting ^{[1
]}

Sun, Xiao-Wei ^{[2
]}

Liu, Zi-Jiang ^{[2
]}

Cao, Bohan ^{[1
]}

Yang, Mengxin ^{[1
]}

Sun, Yibo ^{[1
]}

Cui, Tian ^{[1
,3
]}

Li, Liang ^{[1
]}

Tian, Fubo ^{[1
]}

机构：

[1] Jilin Univ, Coll Phys, State Key Lab Superhard Mat, Changchun 130012, Peoples R China

[2] Lanzhou Jiaotong Univ, Sch Math & Phys, Lanzhou 730070, Peoples R China

[3] Ningbo Univ, Sch Phys Sci & Technol, Ningbo 315211, Peoples R China

来源：

ACS MATERIALS LETTERS | 2024年 / 6卷 / 08期

基金：

中国国家自然科学基金;

关键词：

PREDICTION; LITHIUM;

D O I：

10.1021/acsmaterialslett.4c01047

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页码：3697 / 3704

页数：8