宁夏大学学报（自然科学版）2025，Vol.46Issue(2)：170-177,8.
Li-Si体系的高压晶体结构预测和性质的第一性原理
High-Pressure Crystal Structure Prediction and First-Principles Study of the Li-Si System
摘要
Abstract
In recent years,silicon has attracted considerable attention as an anode material for lithium-ion batter-ies due to its theoretical specific capacity being approximately ten times greater than that of graphite.In this study,we systematically investigate the Li-Si binary system under pressures ranging from 0 to 20 GPa by inte-grating a machine learning-accelerated crystal structure prediction method with first-principles calculations.Three novel silicon-rich lithium compounds have been identified:two thermodynamically stable phases,Li2Si7(P6/mmm)and LiSi6(Cmmm),and one metastable phase,LiSi5(Pmmm).Electronic band structure calcula-tions indicate that all of these predicted compounds exhibit metallic characteristics.Furthermore,an in-depth analysis of the previously reported Kagome-structured LiSi3(P6/mmm)reveals good dynamic stability at 0 GPa.Additional electron-phonon coupling calculations show that LiSi3(P6/mmm)has a superconducting criti-cal temperature(Tc)of approximately 14.5 K at ambient pressure.This study not only enhances the structural diversity of silicon-rich lithium compounds under high pressure but also provides a theoretical insight into their potential superconducting properties,offering valuable reference for future experimental research.关键词
富硅锂化合物/第一性原理计算/高压/能带结构/超导性质Key words
silicon-rich lithium compounds/first-principles calculations/high pressure/band structure/super-conducting properties分类
数理科学引用本文复制引用
倪洋,王晓梦..Li-Si体系的高压晶体结构预测和性质的第一性原理[J].宁夏大学学报（自然科学版）,2025,46(2):170-177,8.基金项目
国家自然科学基金资助项目(12304022),宁夏自然科学基金资助项目(2024AAC03014) （12304022）
