[Pw_forum] (no subject)

mohnish pandey mohnish.iitk at gmail.com
Mon Mar 18 09:49:17 CET 2013


There have been lot of studies on this system. I guess the structure is
stable in certain range of strain. I suggest you do the calculations for a
range of lattice constant, may be you will get the optimum one at which
your structure will be stable. Below are the few references if you want to
take a look.

Phys. Rev. B 76, 020102(R) (2007)Appl. Phys. Lett. 87, 052903 (2005);
http://dx.doi.org/10.1063/1.2006216<http://link.aip.org/link/doi/10.1063/1.2006216>Appl.
Phys. Lett. 91, 112914 (2007);
http://dx.doi.org/10.1063/1.2785121<http://link.aip.org/link/doi/10.1063/1.2785121>

On Mon, Mar 18, 2013 at 8:42 AM, shruti shukla
<shruti_12912 at rediffmail.com>wrote:

> Dear users,
>
> I am making an artificial superlattice (BaTiO3/SrTiO3). The total energy
> of superlattice is greater than the sum of the total energies of its two
> component lattices. Should I proceed with my calculations or not?
>
> Shruti
>
> <http://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm@Middle?>
> Get your own *FREE* website and domain with business email solutions, click
> here<http://track.rediff.com/click?url=___http://hosting.rediff.com/rediffmailpro/business-email?sc_cid=sig___&cmp=sig&lnk=sig&nsrv1=host>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey,
PhD Student,
Center for Atomic Scale Materials Design,
Department of Physics,
Technical University of Denmark
-----------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130318/303ac3ba/attachment.html>


More information about the users mailing list