Hello,
I am trying to follow a procedure similar to the one outlined here (
https://docs.quantumatk.com/tutorials/work_function_ag_100/work_function_ag_100.html) to calculate the electron affinity of oxides (like HfO2). However, I am unable to obtain a value that matches the experimental quantity. I generated the slab and set up the boundary conditions as described in the tutorial. I am using hybrid functionals and the LCAO calculator to obtain realistic band gaps. However, the value I am obtaining diverges significantly from the experimental value. I tried increasing the number of k-points and the basis set size but saw no significant difference in the answer. Is there anything that I should be particularly careful with when following this process with a material like HfO2? Are there any best practices for cleaving the surface and setting up ghost atoms? Are there any calculator settings that I should be particularly careful with?
I would appreciate any suggestions. Thanks!
