Dear all, I have several physical questions about interface calculation.
No.1. I constructed a *super-lattice A* consisting of M slab and N slab, while *a super-lattice B* consisting of M, N and L slab. The L slab is *a diffusion layer* where one of the ions in M *substitute* a type of ion in N completely. The question is how to compare the *stability* of super-lattice A and super-lattice B by calculating. ?M and N are both *oxides*? No. 2. Relating to the previous question, I think *work of separation* may explain the stability of interface. However, I find it difficult to define work of separation in these two models. Any suggestion is appreciated. Best regards! -- ------------------------------------------------------------------------------------------------------------ Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education<http://clpm.ecnu.edu.cn/> East China Normal University <http://www.ecnu.edu.cn/english/> -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130929/4b57d04c/attachment.html
