New methods for ab initio modelling of fast ion conduction

点击翻译按钮获取中文摘要

The project will involve development of periodic tight-binding, density functional, and quantum embedding methods in the entos simulation code. Applications, at first using more standard density functional methods, and then later using these new methods that should allow studies of much larger unit cells, will be to ionic conduction in important fast ion conductors (e.g., Ba2ScHO3, Sr2Fe2O5, Ba2In2O5). There is now increasing evidence that concerted, cooperative motion is much more important than has hitherto been realised. Molecular dynamics studies will reveal the mobilities of the different ions; in parallel, detailed exploration of local minima in the energy landscape and the transition states between them will reveal the details of the cooperative movements and the crucial importance of the local environment of the ions. This development part of the work will involve collaboration with Caltech, and the applications with the University of Oslo.