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Electric field perpendicular to 2D materials
Date: 2018/10/12 06:41
Name: sabike   <>

Dear experts,
I am doing electronic structure calculations of 2D materilas. I have done all vc-relaxation and electronic structure calculations. Now I want to introduce an external electric field perpendicular to the 2D system. I have been work on the tutorial examples related to the electric field given in the openmx.
How should I start the electric field calculations? Can I start scf calculations with the relaxed parameters for electric field or I have to relax the system for each value of the electric field?

I would appreciate any help on the subject.

Regards, sabike
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Re: Electric field perpendicular to 2D materials ( No.1 )
Date: 2018/10/13 00:54
Name: Po-Hao  <>

Hi Sabike,

I am not sure if electric field will have significant impact on your relaxation.

If you want to test the effect, I believe the in-plane parameter can be fixed and only relax out-of-plane coordinate, since your E-field is perpendicular to the slab surface. Also start with smaller E field and gradually increase it.

P.S the definition of the electric field direction seems to be opposite to the conventional + to - direction.


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