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

[Riyajul Islam]

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> 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> 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] im Auftrag von
>> Riyajul Islam [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
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