Showing posts with the label Non Bulk CalculationsShow all
Non Bulk Calculations
Modeling a metal-oxide interface (Crystal Code)
MgO/Ag and NiO/Ag: two case studies [ 2 , 15 ] A.M. Ferrari Introduction MgO/Ag The 2D cell SCF convergence tools smearing BROYDEN accelerator Hamiltonian Adhesion energy BSSE NiO/…
Non Bulk Calculations
How to model surfaces: The slab model (Crystal code)
Introduction The bulk crystal: MgO Specifying the surface plane - Miller indices Choosing the slab thickness and the surface termination Computing the surface energy Properties of the surface…
