[Wien] spin polarization of valence states

[Oleg Artamonov]

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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