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Li_3Sn的电子和几何结构:第一原理计算 被引量:3
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作者 陈国桢 吴顺情 朱梓忠 《厦门大学学报(自然科学版)》 CAS CSCD 北大核心 2003年第1期35-38,共4页
CuSn化合物在近来的锂电池负极材料研究中引起了相当的重视.使用基于混合基表示的第一原理赝势法,研究了Li插入CuSn完全替代了Cu而且占满所有间隙位置后形成的Li3Sn的电子与几何结构性质.给出了其"结构~能量"关系图,电子能... CuSn化合物在近来的锂电池负极材料研究中引起了相当的重视.使用基于混合基表示的第一原理赝势法,研究了Li插入CuSn完全替代了Cu而且占满所有间隙位置后形成的Li3Sn的电子与几何结构性质.给出了其"结构~能量"关系图,电子能带结构,电子态密度以及电荷密度分布等. 展开更多
关键词 几何结构 计算 li3sn 第一原理赝势法 电子结构 锂离子电池 负极材料
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Li4-xSbxSn1-xS4 solid solutions for air-stable solid electrolytes 被引量:5
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作者 Zhuoran Zhang Jianxing Zhang +4 位作者 Yulong Sun Huanhuan Jia Linfeng Peng Yunyang Zhang Jia Xie 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2020年第2期171-176,共6页
The sulfide solid electrolytes have the characteristics of high ionic conductivity and low grain boundary resistance, which make them suitable for bulk-type all-solid-state batteries. However, most of them suffer from... The sulfide solid electrolytes have the characteristics of high ionic conductivity and low grain boundary resistance, which make them suitable for bulk-type all-solid-state batteries. However, most of them suffer from poor stability in air. Here, we explore the air stable sulfide solid electrolytes in Li4-xSbxSn1-xS4 system. The solid solutions of Li4-xSbxSn1-xS4(0 ≤ x ≤ 0.5) can be formed in Li4-xSbxSn1-xS4 system. Li3.8 Sb0.2 Sn0.8 S4 achieves the highest ionic conductivity of 3.5 × 10-4 S cm-1 in this system,which is 5 times as that of Li4 Sn S4 and 3 orders of magnitude higher than that of Li3 Sb S4, respectively. Li3.8 Sb0.2 Sn0.8 S4 crystallizes into the same structure with high ionic conductivity phase of β-Li3 PS4. Moreover, Li3.8 Sb0.2 Sn0.8 S4 owns good stability in humid air. Matching with LiCoO2 and Li4 Ti5 O12,Li3.8 Sb0.2 Sn0.8 S4 exhibits the potential to be applied in all-solid-state batteries. 展开更多
关键词 Solid ELECTROLYTE AIR STABLE SULFIDE Li4SnS4 β-Li3PS4 ALL-SOLID-STATE BATTERY
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