[Wien] spin polarization of valence states

[Gerhard Fecher]

As I explained before,
there is no net spin polarisation in a paramagnetic material,
the SO interaction does NOT split states with different projection quantum numbers m_s but all other projections fixed.

Ciao
Gerhard

________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Oleg Artamonov [arto at mail.nnz.ru]
Gesendet: Montag, 10. Dezember 2007 10:30
An: A Mailing list for WIEN2k users; pblaha at theochem.tuwien.ac.at
Betreff: Re: [Wien] spin polarization of valence states

Dear Prof. Blaha,

Thank you for your quick replay. You are quite right, the net magnetic
moment of
tungsten is zero and SO gives some splitting of states at a certain k-point.
I would like to know how is it possible to get the spin polarization state
exactly for the k-points in BZ where the SO splitting takes place.

Best regards,
                        Prof. Oleg Artamonov.


----- Original Message -----
From: "Peter Blaha" <pblaha at theochem.tuwien.ac.at>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Sunday, December 09, 2007 5:57 PM
Subject: Re: [Wien] spin polarization of valence states


> Of course in tungsgten even with SO included, the net magnetic moment is
> zero and there is no difference between spin-up and dn densities
> (integrated over all states of the BZ).
> You are also right, SO could give you some splitting of a state at a
> certain k-point (leading to possible spin-polarization), but there will
> be an equivalent k-point in the BZ where this SO effect is just the
> opposite, so in summary the effect is zero.
>
> Oleg Artamonov schrieb:
>> Dear Wien users,
>>
>> Can anybody answer my question. I want to get information about the
>> spin-polarization of the valence states. One can expect in the case of
>> tungsten the significant energy shift between spin-up and spin-down
>> particular states. How is it possible to extract the spin polarization
>> state from the result of calculations with the spin-orbit interaction
>> taken into account?. I use Wien2k_7.
>> Thanks,
>>             Oleg Artamonov.
>>
>>
>> ------------------------------------------------------------------------
>>
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