[Wien] Effect of spin-orbit coupling on half metal

[Fecher, Gerhard]

With spin orbit interaction you can not distinguish the band structure for spin up and down
however, you still vcan calculate the density of states for the two spin directions
(was discussed several times in the forum)

Your band structure with spin orbit structure might therfore be similar
to a plot where you include the spin up and down band structures at once when calculated without spin orbit interaction.
Note: they should be similar but not the same, and some additional splittings may appear,
also the band structure with spin orbit interaction will depend on the direction of magnetisation that you assume.)

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-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Riyajul Islam [riyajul80 at gmail.com]
Gesendet: Mittwoch, 30. Januar 2019 11:32
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Effect of spin-orbit coupling on half metal

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 <riyajul80 at gmail.com<mailto:riyajul80 at 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 <fecher at uni-mainz.de<mailto:fecher at 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-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>] im Auftrag von Riyajul Islam [riyajul80 at gmail.com<mailto:riyajul80 at 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

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--
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