Al_xGa_(1-x)As pseudopotential

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bjornar
Posts: 12
Joined: Tue Mar 12, 2013 2:00 pm

Al_xGa_(1-x)As pseudopotential

Post by bjornar » Thu Mar 21, 2013 9:34 am

Hi,

Is it possible to perform calculations for an alloy such as Al_xGa_(1-x)As where eg. x=0.22?
I understand a 50-50 relation such as GaAs is calculable, but how would it be for the above mentioned relation?

Kind regards,
Bjørnar
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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: Al_xGa_(1-x)As pseudopotential

Post by jzwanzig » Sat Mar 23, 2013 11:39 am

You would construct a supercell. There are lots of studies of alloys in the literature by first principles methods.
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
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