[Wien] spin texture?

[Ruben Weht]

Dear Gerhard,

Thanks a lot for your answer.
I think you are absolutely right about
my misconception.

I guess what I wrongly called "non-collinear spin
in reciprocal space" was that, the spin polarization.
With your advice I re-read some of the papers and
found that is it what people show.
Sorry for my ignorance.

I would try to figure out how to calculate P
using Wien2k.

I will also read that book. It seems interesting.

Thanks again for all,

      Ruben

> I guess you have some misconcept about  spin, spin magnetic moments,
> magnetic moments, spin polarisation etc..
>
> There is no non-colinear magnetic moment in topological insulators
>
> What you have to calculate is the expectation value
> P=<Psi|Sigma|Psi*>/<Psi|Psi*>  the for the Px, Py, Pz components of
> the spinpolarisation vector
> where Sigma are the Pauli spin matrices
> (consult the textbook "Polarized Electrons" by J. Kessler, Springer)
>
> Ciao
> Gerhard
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at
> [wien-bounces at zeus.theochem.tuwien.ac.at]&quot; im Auftrag von
> &quot;Ruben Weht [ruweht at cnea.gov.ar]
> Gesendet: Freitag, 30. September 2011 23:49
> Bis: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] spin texture?
>
> Dear Yundi,
>
> Thanks for your reply.
>
> Well, really I do not know, that is part of
> my doubts....
>
> The spin texture is in reciprocal space.
> How can I manage that in real space?
>
>    Ruben
>
>> Since the spin of the system changes like a spiral. The magnetic
>> moment is
>> non-collinear. The quantization axis changes. So it is necessary
>> to
>> do a
>> non-collinear  calculation.
>>
>> Yundi
>>
>> On Fri, Sep 30, 2011 at 1:24 PM, Ruben Weht <ruweht at cnea.gov.ar>
>> wrote:
>>
>>> Dear Wien users,
>>>
>>> I am trying to reproduce some papers regarding the
>>> electronic structure of topological insulators
>>> and system with an important Rashba interaction
>>> (for instance BiTeI, Bi2Se3, etc).
>>>
>>> On many of them people calculate the electronic band
>>> structure (on a slab for a topological insulator
>>> or in bulk for a Rashba system) and showed what
>>> is called "spin texture", a non-collinear spin
>>> arrangement along the resulting Fermi surface
>>> (most of the time near a Dirac cone).
>>> Almost all of those papers said that the electronic
>>> structure was calculated using Wien2k.
>>>
>>> In general those system have a very strong
>>> spin-orbit coupling so, naively, I thought that
>>> spins up and down were completely mixed.
>>>
>>> Does anyone know how to calculate/plot that
>>> property?
>>> Do I have to use the non-collinear code, Wienncm?.
>>>
>>> Thanks a lot for your help,
>>>
>>>   Ruben
>>>
>>> *===============================================*
>>> |  Ruben Weht                                   |
>>> |  Departmento de Fisica - CNEA                 |
>>> |  Avda. General Paz y Constituyentes           |
>>> |  1650 - San Martin - ARGENTINA                |
>>> |  Email:  ruweht at cnea.gov.ar                   |
>>> |  Tel: (54-11) 6772-7104                       |
>>> |  Fax: (54-11) 6772-7121                       |
>>> *===============================================*
>>>
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>
>
> *===============================================*
> |  Ruben Weht                                   |
> |  Departmento de Fisica - CNEA                 |
> |  Avda. General Paz y Constituyentes           |
> |  1650 - San Martin - ARGENTINA                |
> |  Email:  ruweht at cnea.gov.ar                   |
> |  Tel: (54-11) 6772-7104                       |
> |  Fax: (54-11) 6772-7121                       |
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*===============================================*
|  Ruben Weht                                   |
|  Departmento de Fisica - CNEA                 |
|  Avda. General Paz y Constituyentes           |
|  1650 - San Martin - ARGENTINA                |
|  Email:  ruweht at cnea.gov.ar                   |
|  Tel: (54-11) 6772-7104                       |
|  Fax: (54-11) 6772-7121                       |
*===============================================*