Doing an antiferromagnetic calculation without suppercells

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Doing an antiferromagnetic calculation without suppercells

Post by Algerien1970 on Sun 7 Jun - 19:28

When we have crystal structures with high symmetry like cubic structures we can do the antiferromagnetic calculation without using the supercells.


We present here two examples:


Example 01:  The Chromium Cr in bcc structure

In non magnetic or ferromagnetic calculations we  use the structure below :

One atom Cr with cell type B and aomic position ( 0,0,0)


In antiferromagnetic calculation we  use the structure below :

Two atoms Cr1 and Cr2 with cell type P and atomic positions (0,0,0) and 0.5, 0.5, 0.5 )


NB: The stable magnetic structure for Cr in cubic structure is antiferromagnetic



Example 02 : The Nickel in fcc structure


In non magnetic or ferromagnetic calculations we  use the structure below :

One atom Ni with cell type F and atomic positions ( 0,0,0 )



In antiferromagnetic calculation we  use the structure below :

Four atoms Ni1, Ni2, Ni3 and Ni4 with cell type P and atomic positions (0,0,0) , (0.5,0.5,0) ,(0,0.5,0.5) and (0.5,0,0.5)


NB: The stable magnetic structure for Ni in cubic structure is ferromagnetic
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