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[Pierre Boulenc <pierre.boulenc@isen.fr>]

You need to use the International Tables for Crystallography (Space 
Groups Symmetry) to find all the images of the positions given in 
Pinto's article and get all the 40 positions. Or you can use a crystal 
builder which lets you define the space group for your crystal and 
output all the 40 positions.

Pierre

Stephane BECU a écrit :

> Thaks Vincenzo for yoour help,
>
> Actually I know this article but I did not manage to understand why the
> authors wrote 7 Al and 9 O positions in Table I. Why 7 Al and 9 O?
> Can you tell me more?
>
> Thanks again
>
> Stéphane
>
> -----Original Message-----
> From: Vincenzo Fiorentini [mailto:vincenzo.fiorentini@gmail.com] On Behalf
> Of Vincenzo Fiorentini
> Sent: Thursday, March 16, 2006 1:10 PM
> To: forum@abinit.org
> Subject: Re: [abinit-forum] Vacancies implementation in Al2O3
>
>
> there is a good paper on the topic:
> Pinto et al., prb 70, 125402 (2004).
> the cell is 40 atoms. I estimated a
> diagonal dielectric constant (9,9,11).
>
> V. Fiorentini
>
>  

--

Pierre Boulenc

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