On Wed, Jun 15, 2016 at 07:50:55PM +0100, Abderrahmane Reggad wrote: > > we know that the spin reorientation in the magnetic structure has an effect > on the physicak properties of materials. > > How to simulate that using the wien2k code
That's not a particular issue on wien2k. That's a problem of coupling spins in your system, be it a molecule, a crystal or any other type of system. In the case of a crystal you are interested in the type of magnetism, which is the result of the coupling of spins. In wien2k you decide the crystal cell to explore and define the type of magnetism for your atructure. Just to mention some simple sources to start: <https://en.wikipedia.org/wiki/Magnetism> <https://en.wikipedia.org/wiki/J-coupling> Notice the vec{j}=\vec{l}+\vec{s}, so it includes the orbital and spinorial moments of the electron. In the case of light atoms and impurities on solids you will see an independent coupling of \vec{l}'s to form \vec{L}, and \vec{s}'s to form \vec{S} before finally \vec{L} and \vec{S} couple to form the total \vec{J} momentum- <https://en.wikipedia.org/wiki/Angular_momentum_coupling> Best regards, Víctor Luaña -- . . "El sabio siempre quiere aprender, el ignorante siempre / `' \ quiere enseñar" (-- refranero ) /(o)(o)\ ~The wise always wants to learn, teach the ignorant always wants~ /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero también es peor / '`'` \ que lo malo, porque la mediocridad no es un grado, es una | \'`'`/ | actitud" -- Jorge Wasenberg, 2015 | |'`'`| | ~Mediocre is worse than good, but it is also worse than \/`'`'`'\/ bad, because mediocrity is not a grade, it is an attitude~ ===(((==)))==================================+========================= ! Dr.Víctor Luaña, in silico chemist & prof. ! ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: <vic...@fluor.quimica.uniovi.es> ! ! phone: +34-985-103491 fax: +34-985-103125 ! +--------------------------------------------+ GroupPage: <http://azufre.quimica.uniovi.es/> Articles: <http://scholar.google.com/citations?user=Ibl1BWAAAAAJ&hl=es> git-hub: <https://github.com/aoterodelaroza> _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
