[Pw_forum] Ferroelectrics

[yelena]

Just an observation, I had bad experience with modeling of BiFe03 in 
QE. Bad convergence for a decent usable grid (for something worth 
publication. I got usable results for me, to see some trends and 
behavior, like probing system, but for any good paper, more serious 
approach is necessary, and I didn't have time to deal with it in that 
time).
Anyway, good luck!
J.Pesic




On 2014-09-16 18:34, Serge Nakhmanson wrote:
> 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 [1]
>
> --
>  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/ [2]
>
>
>
> Links:
> ------
> [1] mailto:pw_forum at pwscf.org
> [2] http://satori.ims.uconn.edu/

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