[Wien] A general question about Spin Polarized calculation/materials

[Gerhard Fecher]

Read a textbook about magnetism to find how the magnetic moments of diamagnetic, paramagnetic, or ferromagnetic
materials are oriented when a external magnetic field is applied.

Spin up and spin down have in the calculations principally no meaning they are just used to distinguish
electrons with different spin.
Try Fe for example, if you do 2 calculations one with initial spin up and one with initial spin dn,
you should receive identical results just with the spin up and down density of states interchanged,
that is one will have a negative magnetic moment.
If you define correctly majority and minority electrons (instead of up/dn)  then you will have in both cases a positive magnetic moment.



Ciao
Gerhard

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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]" im Auftrag von "Qiwen  YAO [Yao.Qiwen at nims.go.jp]
Gesendet: Freitag, 7. Oktober 2011 03:17
Bis: A Mailing list for WIEN2k users
Betreff: [Wien] A general question about Spin Polarized calculation/materials

Dear Wien2k users,
I am wondering if there is a specific/practical way to measure/differentiate whether a spin polarized material is spin up or spin down - apart from using a software like Wien2k's calculation to achieve the result?

I know that we can obtain such a result for a solid state material via the spin polarized calculation using Wien2k - and via Wien2k we can also find out the material's over all spin polarized state (via the Total DOS, for example) if it is spin up or spin down. But I keep wondering: how do we tell and in what way can I say a spin polarized calculation result is meaningful/significant to practical applications - in a practical or measurable way?

Thank you,
Wen

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Dr QiWen YAO
JSPS Fellow
Multifunctional Materials Group
Optical and Electronic Materials Unit
Environment and Energy Materials Research Division

National Institute for Materials Science

1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan
Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501

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