[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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