Dear all,
I would like to calculate the effect of charge doping on the lattice constant
of a 2d metallic material.
According to the manual, we can do this by changing the keywords "tot_charge"
to add or remove charges from the neutral system. The excess charge in perfect
single layer 2d materials will somehow be delocalized and is compensated by a
uniform background opposite charge. But in this case, as I understand, because
of the periodic boundary condition, the total energy would depend on the width
of the vacuum space. Am I right?
If yes, my second question is if I can do the lattice optimization of charged
slab systems by calculating the Energy vs. lattice constant curve with a fixed
width of vacuum space.
I also notice that in Quantum Espresso there are two options ("2D" and "esm")
for the tag "assume_isolated" to deal with charged slab calculation. Do I need
to switch on this tag? Which option, "2D" or "esm", is the better to serve the
purpose?
Any comments and suggestions would be appreciated. Thank you in advance!
Best,
Bin
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