Difference between revisions of "ARTEMIS WISHLIST"
Jump to navigation
Jump to search
| Line 2: | Line 2: | ||
# 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). | |||
Revision as of 12:20, 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 (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).