Questions tagged [virtual-crystal-approximation]

Questions about the virtual crystal approximation.

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5 votes
1 answer
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Variable Cell Optimization of Halfnium Crystal

Reference: Density Functional Theory: A Practical Introduction, David Sholl, Janice A. Steckel, Chapter 2, Page No. 46 Hf is experimentally observed to be an hcp metal with c/a 1.58. Perform ...
147875's user avatar
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11 votes
1 answer
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How to use coherent-potential approximation (CPA) method in VASP?

I found there are very few tutorials regarding how to use the CPA method in VASP. Are there any nice materials available? Also what are the pros and cons of CPA and VCA? If CPA is more reliable then ...
y ing's user avatar
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19 votes
2 answers
471 views

Special quasirandom structures vs virtual crystal approach

What are the advantages and disadvantages in using special quasirandom structures (SQS) vs virtual-crystal approximation (VCA) to simulate electronic properties of disordered alloys? You do not need ...
Camps's user avatar
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