Total energy calculation under Constant E field for metals

Total energy, DFT+U, BigDFT,...

Moderator: amadon

Total energy calculation under Constant E field for metals

Postby hss » Thu Aug 30, 2018 3:33 pm

Dear all,
I want to calculate how the total energy of a metallic system changes while some impurity is moving inside the material under a finite electric field, so the migration energy under Ef. I know the electric field inside the metal will be zero under the electric field but the external field will make the conduction electrons move to the boundary or surface of the metal which i believe will effect my results (or i want to see if it does). I followed this tutorial (https://docs.abinit.org/tutorial/ffield/) but i believe this is only for insulators. Can i follow the same instructions for a metallic case or abinit cannot handle electric field in metals or is there another way to do this?

Thanks in advance,

hss
hss
 
Posts: 1
Joined: Thu Aug 30, 2018 3:23 pm

Re: Total energy calculation under Constant E field for meta

Postby ebousquet » Wed Sep 12, 2018 11:34 am

Dear hss,
The electric field implementation is based on the PRL paper of Souza, Iniguez and Vanderbilt (https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.89.117602) and is only for insulator since it relies on the Berry phase calculation of the polarization.
I don't no if a method already exist to do so in metal or just in some part on the cell (putting an electric dipole in the vacuum could be one solution but this is beyond what I know).
Best wishes,
Eric
ebousquet
 
Posts: 248
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium


Return to Ground state

Who is online

Users browsing this forum: No registered users and 2 guests