The use of LDA+U method for the antiferromagnetic structure of NiO

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The use of LDA+U method for the antiferromagnetic structure of NiO

Post by Algerien1970 on Fri 22 May - 0:53

The antiferromagnetic structure of NiO consists of two non equivalent Ni ( Ni1 and Ni2 ) atoms . For that, the U parameter is applied for these two atoms.

Thus, the two files needed for the method are below :

NiO_AF_LDA.indm


NiO_AF_LDA.inorb


The struct and inst files for the antiferromagnetic structure of NiO are below :

NiO_AF_LDA.struct

NiO_AF_LDA.inst
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