The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear "Erdincb",

With ABINIT only, you cannot examine such first-order temperature- 
driven phase transitions, but only
pressure-driven phase transitions. In order to examine temperature- 
driven
phase transitions, and in particular in ferroelectrics like BaTiO3,  
the formalism
of effective Hamiltonians can be used, the parameters of which can be  
computed thanks
to ABINIT.

Many experts (KRabe, PhGhosez, LBellaiche, DVanderbilt ... to name a  
few) have already
done such calculations (computing the phase transition
of the model Hamiltonian thanks to Monte Carlo calculations). Please,  
have a look
in the litterature ... (the first calculations dates back from the  
mid-nineties)

In this framework, it would be quite easy to compute the isotope  
effect on the
ferroelectric phase transition of BaTiO3.

Xavier Gonze


On 27 Mar 2006, at 16:37, erdincb@cu.edu.tr wrote:

> Dear users,
>
> I am sdudying the isotope effect of oxygen on ferroelectric phase  
> transition
> of BaTiO3. I was wondering that is it possible to investigate the  
> isotope
> effect on ferroelectric phase transition of BaTiO3 with help of  
> "abinito"
> programme.
>
> Thanks