[Pw_forum] Ferroelectrics

[Serge Nakhmanson]

Roze,

BiFeO3 is a particularly horrible example for a ferroelectrics neophyte.

You should look into better behaved (at least within DFT) materials, such as 
PbTiO3 or BaTiO3, first, before you
can approach BiFeO3 with confidence.

Second, you should elaborate on the "ferroelectric properties" that you have in 
mind. I can think of ten different
things related to ferroelectricity: some of these could be probed with DFT and 
others could not.

Finally, you should not forget to include your full affiliation when you are 
addressing this forum.

Sincerely,

Serge



On 9/16/14 12:14 PM, Roze Ridi wrote:
> Dear All,
> I am totally a new user of Q_E code. I tried many examples and now I can do 
> some calculations.
> However, I couldnt finst complete set of examples which can guide me how to 
> calculate the Ferroelectric properties from QE.
> Can someone guide me and share some related examples. I will be happy to do 
> some test calculations on BiFeO3 because I am interested in Multiferroics.
> Thank you in Advance.
> pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>
>
>

-- 
Serge M. Nakhmanson
Dep-t of Materials Science & Engineering, and Institute of Materials Science
University of Connecticut
Storrs, CT 06269-3136
Phone: (860) 486-5252
http://satori.ims.uconn.edu/

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