[Wien] construction supercell
Jorissen Kevin
Kevin.Jorissen at ua.ac.be
Mon Nov 10 12:40:04 CET 2003
I have seen such things e.g. when I studied InGaN (people use a formula like
a[AlxInyGa1-x-yN] = (1 - x - y)aGaN + xaAlN + yaInN.
This sort of relation is known as 'Vegard's law'. Of course it is itself an approximation, and then people invented parameters giving the deviation from Vegard's law ...)
I don't know for which systems such an approach is valid, and for which it is not.
I've seen something similar for TiO, when there is no real substitution but there are vacancies, and the lattice parameter relates to the Ti and O content.
As to whether you can use your experimental lattice constants for WIEN : it is always better to use *theoretical* lattice constants. Of course, to determine these, the experimental values may be a good starting point, as you suggested yourself.
Kevin.
-----Oorspronkelijk bericht-----
Van: Ercan Ucgun [mailto:ercanucgun at hotmail.com]
Verzonden: ma 11/10/2003 12:19
Aan: wien at zeus.theochem.tuwien.ac.at
CC:
Onderwerp: RE: [Wien] construction supercell
Dear Kevin;
You are saying that the lattice constant will be changed with 'x' parameter
and that there are simple empirical laws giving a linear relation. Would you
give me more information about these laws for example where can i find them.
Also we have some experimental lattice constants for some concentrations. Is
it possible to use this experimental ones in wien2k calculations and then
try to find lowest enegy. Thanks in advance. Thank you Cottenier also.
Yrd. Doc. Dr. Ercan UCGUN
Dumlupinar Universitesi
Fen Edebiyat Fakultesi
Fizik Bolumu
Kutahya / TURKEY
_________________________________________________________________
Protect your PC - get McAfee.com VirusScan Online
http://clinic.mcafee.com/clinic/ibuy/campaign.asp?cid=3963
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 5674 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20031110/70d6854a/attachment.bin
More information about the Wien
mailing list