[Wien] Wien Digest, Vol 147, Issue 4

[Badis Bennecer]

Hi

It looks like the total magnetic moment in the cell, with Z=2 (unit cell defined in your case.structure)

(( 2.11118*2)*2+(-0.31749*2)+( -0.98948)= 8,4472-0,63498--0.98948=6,82274 (unity)


________________________
Prof. B. Bennecer
Physics Laboratory of Guelma
Faculty of Mathematics and Computing and Material Sciences
University 8 Mai 1945 Guelma
PO Box 401
Guelma 24000
Algeria




________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Sherif Yehia <wien542002 at yahoo.com>
Sent: Saturday, February 24, 2018 6:29 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Wien Digest, Vol 147, Issue 4

Dear  Users

      In calculating YFe2  I got this result for the moment as follows

SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY
:MMINT:  MAGNETIC MOMENT IN INTERSTITIAL  =   -0.98948
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =   -0.31749
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    2.11118
:MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =    6.82028

Can I ask is the  MMTOT  per formula unit

Thank you


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