Dear all,
I am trying to compute macroscopic polarization in a monolayer 2D MoSSe
using the Berry phase method. For this purpose I have used
PolarizationGrids as below:
%block PolarizationGrids
30 10 10 yes
10 30 10 yes
10 10 30 yes
%endblock PolarizationGrids
I have used an orthorhombic unit cell containing 6 atoms. In order to
compute piezoelectric coefficient (e11) strain along x ranging from −0.01
to 0.01 at intervals of 0.005 has been applied to the structure and
polarization change per unit area (P(strain)-P(relax))/A has been
calculated. e11 has been resulted from the linear fitting of 2D
polarization change to strain along x. But it Seems that the slope is far
larger than previously reported.
Your comments and guidance will be highly appreciated.
Thanks in advance,
Best regards,
Nayereh Ghobadi
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
