[Pw_forum] total energy for charged defects in semiconductors

[张满红]

Dear all,

  I want to calculate total energy and do some structure optimization for charged defects in semiconductors.

Is QE able to do such computations?

A paper by Dr. Fabien Bruneval et al points out that in QE's paw code, the averaged smooth electrostatic potential

 V_H [~(n_Zc)] =sum_a β^a/Omega.  How does it affect the total energy computation in QE for charged defects?

Paper at PHYSICAL REVIEW B 89, 045116 (2014):  " Consistent treatment of charged systems within periodic boundary conditions: The projector
augmented-wave and pseudopotential methods revisited".

The same authors also point out that the absolute level of electrostatic potential in PHYSICAL REVIEW B 91, 024107 (2015):
"Pressure, relaxation volume, and elastic interactions in charged simulation cells".

Any comment for this paper?

 

Manhong Zhang

NCEPU

Beijing China

 

 
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