[Wien] Spontaneous polarization of PbTiO3

[Lokanath Patra]

Dear all,

I am using Berry phase tutorial to calculate the polarization of PbTiO3. I
have followed the BaTiO3 tutorial. I have two structures, one is tetragonal
(non-centrosymmetric) and the second one is cubic (centrosymmetric). I have
calculated the (spontaneous) polarization as 1.189769e-01 C/m2 (as the
cubic system doesn't posses any polarization) which is very low as the
reported values are around 80 to 100 µC/cm2. Please help me.

Regards
Lokanath

-- 
Lokanath Patra
Ph.D Scholar
Dept. of Physics
School of Applied and Basic Sciences
Central University of Tamil Nadu
Thiruvarur
Tamil Nadu - 610004
Ph no - +91-8675834507

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