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

[Duy Le]

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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