[Pw_forum] Question regarding calculation for elastic constants, shear modulus and young modulus

[Stefano Baroni]

On Jan 18, 2013, at 11:09 PM, Tram Bui wrote:

>  and is it possible to obtain elastic constants at different Temp. in QE?

You have to calculate the free energy as a function of strain, using, eg, the quasi-harmonic approximation (not a piece of cake!). Relevant references include (they may not be the most relevant, but they are the ones that I remember by heart):

S. Baroni, P. Giannozzi, and E. Isaev, Density-Functional Perturbation Theory for Quasi-Harmonic Calculations, Rev. Mineral. Geochem. 71, 39 (2010). http://www.minsocam.org/msa/rim/Rim71.html

B.B. Karki, R.M. Wentzcovitch, S. de Gironcoli, and S. Baroni, Elastic anisotropy and wave velocity of MgO at lower mantle conditions, Science, 286, 1705 (1999); erratum, ibid., 287, 43 (2000).

SB

---
Stefano Baroni -  http://stefano.baroni.me, stefanobaroni (skype)
on leave of absence from SISSA, Trieste, presently at the Department of Materials, EPF Lausanne (until March 2013)

I believe in the despotism of human life and happiness against the liberty of money and possessions - John Steinbeck






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