To generate such a superstructure you need to work out (aided by experiment) the relevant epitaxial relationship between the two, then create the appropriate nxm 2D semicoherent interface and extend in the third direction to a periodic structure.
This is a complex problem in bicrystallography. If you do not understand the terms above, enter "semi coherent interfaces" into Google and start reading! _____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Sun, Apr 28, 2019, 17:23 delamora <delam...@unam.mx> wrote: > I suppose that you have TiO2 rutile, and ZnO rocksalt, so what do you mean > by one layer? > Also, they have very different unit cell parameters TiO2; 4.57, 4.57, > 2.93, ZnO; 3.81, so how can you put them one on top of the other? > > ------------------------------ > Let me rewrite the question. We want to make a heterostructure of > TiO2/ZnO, just two layers for now. Your response is highly appreciated. > > Kind regards > > > *Lawal * > > > On Sunday, April 28, 2019, 7:01:09 AM GMT+8, delamora <delam...@unam.mx> > wrote: > > > > Dear Developers and Users, > > I need your help to generate unit cell of a semiconductor structure of two > layers of different materials. Any hint is highly appreciated. > .................................... > Your question is not clear... There are many possibilities > Do you want to put two layers? What materials do you want to put? Maybe > you put two semiconductors, but together they are not semiconductors > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFAw&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=w0Nu05S4BGbb7EjIrKw_zMc7WWhDCEo-k58mZlEoicY&s=vvFhi5rs3v2pTk37-GT_YubkDwnlc68Hu64DlQCa4dA&e=> > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFAw&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=w0Nu05S4BGbb7EjIrKw_zMc7WWhDCEo-k58mZlEoicY&s=TY9PNP3nV_01vn_ktYKGzQEB2t5btprIx_y2HG1P1Pg&e=> > >
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