[Wien] Elastic constants for hexagonal / orthorhombic systems

[Ravindran Ponniah]

Hello,

	Sorry for the late response. You can find the procedure to
calculate elastic constants for hexagonal system (MgB2) and orthorhombic
system (TiSi2) from the publications in my homepage.

Best regards
Ravi

On Tue, 17 Feb 2004, Peter Blaha wrote:

> > 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
> --------------------------------------------------------------------------
> 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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Dr.P.Ravindran, Associate Professor    |
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