ARTEMIS WISHLIST

Wish list of future features:

• Random structure prediction between layers
• Restarting the interface calculations, and using the energy landscape to calculate the optimal in plane shift for the interface.
• Create defects
• Improved swapping and intermixing at the interface
• Output files for (i) VASP, (ii) CRYSTAL14, (iii) Quantum Espresso, (iv) CASTEP.
• Restart and calculate optimal slab thickness to minimise interlayer interaction - additional study based on CAD to explore this.
• Non-periodic interfaces
• Elastic coefficients from bulk to calculate optimal lattice matching (in particular, the strain-lattice constant ratio).
• How to calculate "third" axis optimal length a-priori.
• Evaluate strain matrix to calculate the energy of formation of the interface.
• Using strained systems to calculate the energy when the interface "breaks"
• Add a surface classification
• Add a vacuum for non-isotropic materials that form interfaces
• Add a surface reconstruction estimate for advanced systems such as GaAs (see beta 2x4 surfaces and the like).