Thank you for your response, Prof. Gerhard. In my SOC calculation for MnFe2O4 with GGA, the band structure is quite different than the DOS. Here I have attached both the figures. I would like to know whether it is possible to get this kind of difference in SOC calculations or not?
On Wed, 30 Jan 2019 at 15:26, Riyajul Islam <riyaju...@gmail.com> wrote: > Thank you for your response, Prof. Gerhard. In my SOC calculation for > MnFe2O4 with GGA, the band structure is quite different than the DOS. Here > I have attached both the figures. I would like to know whether it is > possible to get this kind of difference in SOC calculations or not? > > On Tue, 29 Jan 2019 at 14:55, Fecher, Gerhard <fec...@uni-mainz.de> wrote: > >> Please read >> Ph. Mavropoulos, I. Galanakis, V. Popescu., P. H. Dederichs >> The influence of spin–orbit coupling on the band gap of Heusler alloys >> J. Phys.: Condens. Matter 16 (2004) S5759 >> >> or in more detail the book C. Felser, G.H. Fecher (Eds.); Spintronics; >> Springer Verlag (2013) >> >> 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 [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von >> Riyajul Islam [riyaju...@gmail.com] >> Gesendet: Dienstag, 29. Januar 2019 09:31 >> An: A Mailing list for WIEN2k users >> Betreff: [Wien] Effect of spin-orbit coupling on half metal >> >> Dear Wien2k users, >> I am working on MnFe2O4 cubic structure on wien version 18.2 with OS >> centos7. In normal GGA calculation, MnFe2O4 shows half-metallic nature. >> With the inclusion of spin-orbit coupling, it shows metallic behaviour. Can >> anyone please explain the effect of spin-orbit coupling on half metals? >> >> Thanking you in advance >> -- >> Riyajul Islam >> Research Scholar >> National Institute of Technology Nagaland >> Chumukedima, Dimapur >> Nagaland 797103, India >> >> _______________________________________________ >> 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 >> > > > -- > Riyajul Islam > Research Scholar > National Institute of Technology Nagaland > Chumukedima, Dimapur > Nagaland 797103, India > > -- Riyajul Islam Research Scholar National Institute of Technology Nagaland Chumukedima, Dimapur Nagaland 797103, India
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