Question on Virtual Crystal Approx.(VCA)

  • Thread starter leoant
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  • #1
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Dear all,
I am now intended to do some first-principle calculations on disordered system, where VCA is an effective method. However, as to practical implementation using different methods, say Plane-Wave Pseudopotential, FPLMTO, FPLAPW, it's a litter hard to get a clear picture about how to set some parameters, the main reason, I think, is that if one consider two different kind of atoms, say A and B, it's hard to get the electron configuration when two atoms form disordered structure A(1-x)Bx. Is anyone here has done some similar work on this area, and would you please give any advice on how to deal with the problem?
Thanks.
Regards.
 

Answers and Replies

  • #2
5
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What I did was linearly interpolating lattice constants and atomic pseudopotentials with introducing another empirical parameter to fit to experimental data.
 

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