Hello,
I was wondering if ATAT can calculate equilibrium composition profiles across heterointerfaces such as oxide|oxide interfaces and metal|oxide interfaces. While looking through literature, I found only one paper that calculates equilibrium composition profiles across interfaces (van De Walle, A., and Donald E. Ellis. "First-principles thermodynamics of coherent interfaces in samarium-doped ceria nanoscale superlattices." Physical review letters 98.26 (2007): 266101.). However, the interface studied was a homointerface. I was wondering if heterointerfaces can be similarly studied as well? Any clarification would be greatly appreciated!
ATAT could do heterointerfaces, but it may be computationally intensive.
You unit cell would be a slab geometry. You would use -2d option on maps to only consider "2d" supercells. Each layer would be symmetrically distinct (to account for dependence on the distance to the interface), so there would a lot of different interactions to fit.
Now, the crucial factor is whether the interface is coherent, or if not coherent, it at least has a small CSL. If the CSL is large then, that would introduce many more parameters…