Doing an antiferromagnetic calculation without suppercells
Calculations of Solid Properties Using Wien2k Package :: DIFFERENT PROPERTIES :: MAGNETICAL PROPERTIES
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Doing an antiferromagnetic calculation without suppercells
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
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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Calculations of Solid Properties Using Wien2k Package :: DIFFERENT PROPERTIES :: MAGNETICAL PROPERTIES
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