Difference between revisions of "ARTEMIS WISHLIST"
Jump to navigation
Jump to search
| Line 5: | Line 5: | ||
# Create defects | # Create defects | ||
# Improved swapping and intermixing at the interface | # Improved swapping and intermixing at the interface | ||
# Output files for | # Output files for: | ||
#* VASP, | |||
#* CRYSTAL14, | |||
#* Quantum Espresso, | |||
#* CASTEP. | |||
# Restart and calculate optimal slab thickness to minimise interlayer interaction - additional study based on CAD to explore this. | # Restart and calculate optimal slab thickness to minimise interlayer interaction - additional study based on CAD to explore this. | ||
# Non-periodic interfaces | # Non-periodic interfaces | ||
Revision as of 12:22, 15 August 2019
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:
- VASP,
- CRYSTAL14,
- Quantum Espresso,
- 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).