What does it mean "we are able to predict them as spintronic" ? There is nothing to predict a material as spintronic, maybe they are some ferromagnets, ferrimagnets, antiferromagnets, or otherspecial cases of magnetism that you can predict.
If you like to predict something for ambient conditions that is room temperature and normal pressure than you may use some extensions of Wien as for example Phonon and Gibbs 2 codes and to check wether the Curie temperature is below or above room temperature. Again if you like to know the elastic constants you should know whether or not your compound is in the ferromagnetic or the paramagnetic state or even in some other magnetic state that might be a non collinear ferrimagnet or helical magnet. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Murugan Sundareswari [sundare65w...@gmail.com] Gesendet: Donnerstag, 20. August 2015 06:28 An: A Mailing list for WIEN2k users; pbl...@theochem.tuwien.ac.at; Gavin Abo Betreff: [Wien] elast for magnetic material + curie temp We are working on predicted full Heusler compounds and for some of them...we are able to predict them as spintronic. so far we have not calculated the curie temp..and also since it is predicted compound we are not able to find the experimental data so far. Is it possible to calculate curie temperature with our code. we are calculating the elastic constants at ambient condition for the above mentioned ferromagnetic materials....and still i have the doubt of using the structure file of magnetic or non-magnetic to do so?.... Looking Forward to your response, Best Regards, sundare [https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif] _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://email@example.com/index.html