[Wien] Elastic constants for hexagonal / orthorhombic systems

[Peter Blaha]

> Two of my compounds are of different crystal structure, Hexagonal and
> Orhtorhombic. I am trying to measure the elastic constants. But wien2k has
> provisions for only calculating the elastic constants for cubic crystals.
>
> I am just wondering if you know how to find out the elastic constants for
> hexagonal or orthorhombic crystals.
>
> Please help me. I tried to find out publications which have calculated the
> elastic constants for these systems but couldn't find 'em.

For example go to the prb hompage, and search for "elastic constant".

Immediately the second reference gives:

Hexagonal and tetragonal states of magnesium by first principles
F. Jona and P. M. Marcus
Phys. Rev. B 66, 094104 (2002)

And I'm sure there are many more,....

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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