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 > at 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://pwscf.org/pipermail/pw_forum/attachments/20130318/303ac3ba/attachment.html