[Wien] Magnetic moments!!

[Andrei Postnikov]

On Fri, 17 Oct 2003 zufengxia at sohu.com wrote:

| Dear Wien users,
|     I am calculating an ferromagnetic system including metal-ion Ni,
| the magnetic moments of Ni are 2.21 according experimental data,
| while my results show it is only 1.59, and the parameter Rmt=2.0 for Ni,
| which has already reach the maximum.
|   How to increase the magnetic moments of Ni? What parameters should
| be changed ? Would you please give me some suggestions?

If exp. indeed gives such large moment on Ni,
chances are that you deal with strongly correlated system.
Then the LDA+U approach may happen, with large enough U.
Check that your band structure still remains reasonable,
based on e.g. spectroscopy data if available.

Since your system is ferromagnetic, you should also (and first of all)
check the total magnetic moment. It would normally agree better with
experiment. The estimation of local magnetic moments (from e.g.
neutron diffraction) is not exactly the same as integrateed magnetic
density within a MT sphere; don't worry much about disagreement.

Hopefully this helps,

Andrei Postnikov

 +-- Dr. habil. Andrei Postnikov ----- Tel. +49-541-969.2377 -- Fax .2351 ---+
 | Universitaet Osnabrueck - Fachbereich Physik, D-49069 Osnabrueck, Germany |
 +-- apostnik at uos.de --------- http://www.home.uni-osnabrueck.de/apostnik/ --+