Dismiss Notice
Join Physics Forums Today!
The friendliest, high quality science and math community on the planet! Everyone who loves science is here!

Question on Virtual Crystal Approx.(VCA)

  1. Jan 2, 2006 #1
    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.
     
  2. jcsd
  3. Aug 9, 2010 #2
    What I did was linearly interpolating lattice constants and atomic pseudopotentials with introducing another empirical parameter to fit to experimental data.
     
Share this great discussion with others via Reddit, Google+, Twitter, or Facebook




Loading...
Similar Threads for Question Virtual Crystal Date
I A question about antiferromagnetism in an external B field Saturday at 1:24 PM
I Nature of matter: state question Wednesday at 11:30 PM
I Soft Question: Possible Applications of Rydberg Polarons? Feb 27, 2018
I Photon BEC Question Feb 7, 2018
Bismuth Telluride Bandstructure Jan 24, 2015