[QE-users] Regarding unit conversion for polarisation from C/m2 to C/m

jkmodi22 jkmodi22 at iitk.ac.in
Thu Apr 10 08:59:05 CEST 2025


Dear QE users,

I am trying to replicate the results from the paper titled "Binary Compound 
Bilayer and Multilayer with
  Vertical Polarizations: Two-Dimensional
  Ferroelectrics, Multiferroics, and
  Nanogenerators". The polarization value for the bilayer BN system mentioned 
in the paper is 2.08*10^-12 C/m. However my calculations gave me (from the 
nscf.out ) a polarization value of  P =  -0.0020739  (mod   2.9256472)  
C/m^2.
How should I convert from C/m2 to C/m?

Cell parameters info:
CELL_PARAMETERS (alat=  1.88972599)
    2.513711866  -0.000000068   0.000000000
   -1.256855992   2.176938532   0.000000000
    0.000000000   0.000000000  16.000000000
ATOMIC_POSITIONS (crystal)
B        0.333332781   0.666666519   0.596149597
B        0.000000185  -0.000000058   0.403836693
N        0.666665010   0.333334212   0.596434719
N        0.333335024   0.666666327   0.403578991

Thank you.

Sincerely,

Jainandan Modi
Ph.D. Scholar,
EE Department
IIT Kanpur
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