[Wien] Heusler-Co2VSn

[Sherif Yehia]

Dear Prof. Gerhard
 
    Thank very for your advice and clear explanation  regarding Co2VSn.
 
At least I can count now on my result.
 
Thanks again

--- On Tue, 5/5/09, Gerhard Fecher <fecher at uni-mainz.de> wrote:

From: Gerhard Fecher <fecher at uni-mainz.de>
Subject: Re: [Wien] Heusler-Co2VSn
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Date: Tuesday, May 5, 2009, 10:13 AM

Youre calculated value is reliable,
Heusler compounds containing V and Sn are hard to synthesize (one often
observes large pure V grains), therefore I guess that the reported sample 
exhibiting 1.2 mu_B was not completely ordered (unfortunately the cited works
do not show any XRD). Actually in our group we never
managed to have phase pure Co2VSn, thats the reason why we never reported it.

Inclusion of spin orbit interaction would only make sense if you are interested
in the Sn 4d semi-core level.
In the ordered compounds, the cubic (octahedral or tetraghedral) environment
will quench the orbital moment at the "magnetic atoms" Co or V.
However, in disordered compounds one may have enlarged orbital moments,
depending on the type of disorder.

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] im Auftrag von Sherif Yehia
[wien542002 at yahoo.com]
Gesendet: Sonntag, 3. Mai 2009 10:11
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Heusler-Co2VSn

Dear Prof. Gerhard

   Thank you very much for your  help and fast reply

Exp 1.21  Bohr

Does calculation  theoritically with SP only  is  3.00 NOT 1.2  a  very far 
one?

should  I include  Spin Orbit  and beyond?


Hope to hear advice

Sherif

--- On Sat, 5/2/09, Gerhard Fecher <fecher at uni-mainz.de> wrote:
From: Gerhard Fecher <fecher at uni-mainz.de>
Subject: Re: [Wien] Heusler-Co2VSn
To: "A Mailing list for WIEN2k users"
<wien at zeus.theochem.tuwien.ac.at>
Date: Saturday, May 2, 2009, 3:10 PM


see H. C. Kandpal et al J Phys D 40 2007 1507
and references there.

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] im Auftrag von Sherif Yehia
[wien542002 at yahoo.com]
Gesendet: Samstag, 2. Mai 2009 12:11
An: A Mailing list for WIEN2k users
Betreff: [Wien] Heusler-Co2VSn

Dear Users

   Can any one give certain direction to where to find
The experimental value for the magnetic moment of the Cobalt based Heusler

Co2VSn

Thank you very much

Sherif Yehia

--- On Fri, 5/1/09, Gerhard Fecher <fecher at uni-mainz.de> wrote:
From: Gerhard Fecher <fecher at uni-mainz.de>
Subject: Re: [Wien] (no subject)
To: "A Mailing list for WIEN2k users"
<wien at zeus.theochem.tuwien.ac.at>
Date: Friday, May 1, 2009, 2:40 PM


http://www.wien2k.at/reg_user/faq/

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] im Auftrag von James Maibam
[jamesmind11 at yahoo.com]
Gesendet: Freitag, 1. Mai 2009 12:26
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] (no subject)

dear wien2k develpers, what kind of error is L2main-QTL-B Error. How can I
manage such type of errors?


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