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optimization lattice constants of charged single layer 2d metallic materials
Date: 2019/08/27 14:03
Name: Bin Shao   <bshaonku@outlook.com>

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, on one side, we can do this by changing the keywords scf.system.charge. The excess charge in perfect single layer 2d materials will be delocalized and is compensated by a uniform background opposite charge. My first question is if this method suitable for simulating charge dopings in single layer 2d materials.

On the other side, the lattice constant of charged 2d materials can be obtained by calculating the Energy vs. lattice constant. However, in the total energy additional electrostatic interactions induced by the background charge are included, which depends on the hight of the vacuum. If I fix the width of the vacuum in all the calculations, does the Energy vs. lattice constant curve of different amount of charge doping make sense?

I also notice that OpenMX provides the effective screening medium (ESM) method. So in my case, do I need this method?

Best,
Bin
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