Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides
Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides
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DOI：
10.1103/physrevb.56.1354
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发表时间：
1997-07-15
影响因子：
3.7
通讯作者：
Joannopoulos, J
中科院分区：
文献类型：
--
作者：
Aydinol, MK;Kohan, AF;Joannopoulos, J
提出了对各种金属氧化物中平均含锂的平均电压的研究。通过将AB的伪能力方法与基本热力学相结合，无需实验数据即可预测平均插入电压。该程序用于系统地研究金属化学，阴离子化学和结构的影响。发现LI在插入的化合物中完全离子，其电荷转移到阴离子和金属上。向阴离子的大量电荷转移负责氧化物，硫化物和硒化物之间的较大电压差。离子松弛，由于LI插入的结果，在这些材料状态的密度中引起了非矛盾的效应。还提出了可能比当前使用的材料大得多的化合物的建议。
A study of the average voltage to intercalate lithium in various metal oxides is presented. By combining the ab initio pseudopotential method with basic thermodynamics the average intercalation voltage can be predicted without the need for experimental data. This procedure is used to systematically study the effect of metal chemistry, anion chemistry, and structure. It is found that Li is fully ionized in the intercalated compounds with its charge transferred to the anion and to the metal. The substantial charge transfer to the anion is responsible for the large voltage difference between oxides, sulfides, and selenides. Ionic relaxation, as a result of Li intercalation, causes nonrigid-band effects in the density of states of these materials. Suggestions for compounds that may have a substantially larger voltage than currently used materials are also presented.