Structure control of highly functional oxides by thermodynamic measurement, local structure analysis and quantum chemical method

我们研究了高功能氧化物的重要热力学稳定性和晶体结构，如锂离子电池的阴极活性材料和铁电存储器的铁电材料，我们也是第一个使用中子源的对分布函数（PDF）技术分析块体样品的局部结构。研究发现，局域结构和热力学稳定性很好地解释了所观察到的电极和铁电性能。此外，获得了优异的结果，其可以在充电过程期间对纽扣电池中的晶体结构的变化进行新的非原位分析。

We investigated the important thermodynamic stability and crystal structure for an object of highly functional oxides, such as the cathode active material for lithium ion battery and ferroelectric material for FeRAM, We are also the first to analyze local structure of the bulk sample by Pair Distribution Function (PDF) technique using neutron source. It was found that local structure and thermodynamic stability explained well the observed electrode and ferroelectric properties. Moreover, it is obtained excellent results that is possible to perform a new ex situ analysis of the change in the crystal structure in a coin cell during charge process.