Difference between potential energy, free energy and Coulomb energy in solid state physics
What are the ways to ensure thermodynamic stability of a DFT modelled new structure?
Ab initio molecular dynamics to check material stability at finite temperature
What ab initio methods are better suited to modelling disorder in materials?
How to analyze the space group of a relaxed structure that has fractional site occupancies
How does the atomic arrangement look like in a compound that has partial/mixed site occupancies
High throughput tool to quantify the similarity of crystal structures?
How would you report the lattice parameters of an alloy, modelled using a supercell
Is there a possibility to change the initial crystal system during full geometric relaxation?