[Wien] Spontaneous polarization of PbTiO3

[Oleg Rubel]

Dear Lokanath,

PbTiO3 was one of compounds used in the test of BerryPI (see Table 3 in
http://olegrubel.mcmaster.ca/publications/2013/Ahmed_CPC_184_2013.pdf). 
I think you should also compute polarization in the cubic structure of 
PbTiO3 even though they are deemed to have no polarization. If this does 
not help, I would suggest looking into the structure more carefully, 
tetragonal distortion, compare with experiment, etc.


I hope it will help
Oleg

-- 
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rubelo at mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca

On 2018-May-02 08:38, Lokanath Patra wrote:
> 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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