[Wien] Inverse spinel to normal spinel structure transformation in wien2k

[shamik chakrabarti]

Dear Prof. Blaha,

                     Thanks for your reply. I understand your point & will
imply on it.

with regards,



On Mon, 20 Jan 2020 at 12:21, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> No, of course force minimization will not interchange atoms.
>
> You have to use the total energy as argument.
>
> Calculate a certain composition in both structures (always with force
> minimization) and compare E-tot.
>
> You can probably also check if a certain short range order is favorable
> or not.
>
> Am 18.01.2020 um 16:05 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> >                          We have simulated an *inverse spinel* material
> > (ABCO4) in which A and B are distributed over octahedral and tetrahedral
> > sites with 1:1 occupancy. C is distributed at octahedral lattice site
> > only. We are using a primitive cell with 56 inequivalent atoms for the
> > inverse spinel structure which is generated by using 1x1x1 supercell
> > with target lattice primitive from Fd3m symmetry..
> > We are doping an element E by continuous substitution of B in ABCO4.
> > Now, AECO4 is an *normal spinel *material in which E and C are
> > distributed at octahedral lattice with 1:1 occupancy while A is
> > distributed over tetrahedral lattice site only. In this case also we are
> > using a primitive cell with 56 inequivalent atoms for the normal spinel
> > structure which is generated by using 1x1x1 supercell with target
> > lattice primitive from Fd3m symmetry..
> >
> > Now my question is whether it is possible to get a transformation from
> > inverse spinel to normal spinel if we will continue to replace B by E in
> > ABCO4?
> >   As we have remove the symmetry constraint by generating primitive
> > lattice whether the atoms of ABCO4 will rearrange themselves to form
> > AECO4 after force optimization?
> >
> > Looking forward to your reply eagerly.
> >
> > with regards,
> >
> > --
> > Dr. Shamik Chakrabarti
> >
> >
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>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:
>
> http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
>
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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