[gpaw-users] How to setup Pr0.7Ca0.3MnO3

[Yuelin Li]

Duy,

thanks. If this is the way to do it, we will probably need a fairly 
large number of different structures with the ratio and average over 
them for the results.

I did read paper that actually generate a Pr0.7Ca.3 pseudo atom, wonder 
what is you experts' take on it ...

Yuelin


On 1/19/2011 15:24, Duy Le wrote:
> I have not dealt with this situation before but my quick thought is to
> make a cell containing 7 Pr and 3 Ca.
>
> If there is no distortion in the structure, you can start with CaMnO3
> then multiply this structure with (2,5,1) or something similar to make
> it become Ca10Mn10O30, then replace 7 Ca with 7Pr.
>
> Anyway, there should be available document somewhere that describes
> the structure of this material, you can also build unit cell from the
> description.
>
> Best,
> --------------------------------------------------
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
>
>
>
> On Wed, Jan 19, 2011 at 3:41 PM, Yuelin Li<ylli at aps.anl.gov>  wrote:
>> I am starting to setup the cell up, but do not know exactly how to
>> handle the decimals. Wonder if anyone has already undergone the trouble
>> doing this. Thanks.
>>
>> Yuelin
>>
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