[Wien] Can Wien2k use with virtual crystal or pseudo atom?

[ebruno@unime.it]

Actually there is the Coherent Potential Approximation that is designed for this purpose.
The VCA is not making any sense as people realized many years ago, you can read a review 
on these topics in Bruno E. et al, Phys. Rep. 249, 353 (1994). Unfortunately, the CPA cannot 
be implemented in Wien2k.  However there are many efficient implementations of the 
algorithms in KKR or LMTO codes (see, e.g., Bruno, E and Ginatempo, B., Phys. Rev. B 55, 
12946 (1997)). 
Ezio Bruno

Professor Ezio Bruno
Dipartimento di Fisica
Universita' di Messina
Salita Sperone 31
98166 Messina
phone +39 090 676 5233
e-mail ebruno at unime.it
home page: http://ww2.unime.it/metallicalloys/bruno/


----- Original Message -----
From: Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.be>
Date: Thursday, November 30, 2006 10:02 am
Subject: Re: [Wien] Can Wien2k use with virtual crystal or pseudo atom?

> 
> >Sigh, I want to have Hf(1-x)Ti(x) using VCA, but it seems to be
> >unpractical...
> >
> >  
> >
> Indeed... if you would have needed Hf-Ta or Ti-V it could have 
> worked, 
> but not with two so different atoms.
> 
> Alternative: make a (series of) supercell(s), simulate some 
> discrete 
> values of x with real Hf and real Ti (no VCA), and hopefully you 
> see 
> consistent trends that allow for conclusions.
> 
> Stefaan
> 
> 
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