[Wien] temperature-dependent elastic constants

Olivier Delaire delaire at caltech.edu
Mon Dec 12 07:25:48 CET 2005


Hello,

I have calculated some elastic constants for cubic metals using the 
"elast" package of Wien2k. I am mostly interested in the shear modulus, 
which came out in pretty good agreement with experimental values. So far 
I have been using the tetrahedron integration method in lapw2. I was 
wondering wether it would make sense to try and calculate the 
temperature-dependence of these elastic constants using the Fermi 
smearing technique, with varying smearing temperatures? I guess I could 
also introduce the thermal expansion 'by hand', by modifying the structure.
Are there fundamental limitations to this approach or caveats I should 
be aware of?
Thanks in advance for sharing your experience or insights.

Olivier.



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