[Wien] Calculation about the effect of external magnetic field
Dear Dr.Gavin Abo, Thank you for your reply. And I want to ask another question. Weather the subroutine SRC_ORB (namely the part of adding an external magnetic field) consider the affection of a magnetic field on shape of the bandstructure and DOS? Or just simply consider the affection of a shift of the Fermi level? Thank you very much for your patient! Best Regards, Yanli___ 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
Re: [Wien] Calculation about the effect of external magnetic field
It adds a potebntial to thE Hamiltonian see page 101 of the manual 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 Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;李艳丽 [liyanli...@163.com] Gesendet: Freitag, 5. September 2014 08:32 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] Calculation about the effect of external magnetic field Dear Dr.Gavin Abo, Thank you for your reply. And I want to ask another question. Weather the subroutine SRC_ORB (namely the part of adding an external magnetic field) consider the affection of a magnetic field on shape of the bandstructure and DOS? Or just simply consider the affection of a shift of the Fermi level? Thank you very much for your patient! Best Regards, Yanli ___ 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
Re: [Wien] Calculation about the effect of external magnetic field
Dear Yanli, this is described in the user guide in the chapter on the programm 'orb' (chapter 7.2 for Wien2k 12.1): The external field is accounted for by an additional potential V_Bext = mu_B Bext (l + 2s) acting on the electron spin s and on the orbital momentum l. There is also a commented example input file for NiO. Note that the additional potential is applied only to the electrons you specify, and only within the RMT. How the corresponding rearrangement of the bands affects E_F is calculated in the SCF cycles. Best regards, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 05.09.2014 08:32, schrieb 李艳丽: Dear Dr.Gavin Abo, Thank you for your reply. And I want to ask another question. Weather the subroutine SRC_ORB (namely the part of adding an external magnetic field) consider the affection of a magnetic field on shape of the bandstructure and DOS? Or just simply consider the affection of a shift of the Fermi level? Thank you very much for your patient! Best Regards, Yanli ___ 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 ___ 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
