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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