Antiferromagnetic structure of NiO in rhombohedral structure

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Antiferromagnetic structure of NiO in rhombohedral structure

Post by Algerien1970 on Fri 22 May - 0:37



The Nickel Oxide in rhombohedral structure is antiferromagnetic . The antiferromagnetic structure is the link below :


http://www.nims.go.jp/cmsc/staff/arai/wien/NiO_AF_LDA.struct



The inst file for the antiferromagnetic structure of NiO is in the link below :


http://www.nims.go.jp/cmsc/staff/arai/wien/NiO_AF_LDA.inst



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Re: Antiferromagnetic structure of NiO in rhombohedral structure

Post by Algerien1970 on Fri 22 May - 0:41


For the application of LDA+U method for the antiferromagnetic structure of NiO , we need the two files below :

NiO_AF_LDA.indm

NiO_AF_LDA.inorb


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Re: Antiferromagnetic structure of NiO in rhombohedral structure

Post by Algerien1970 on Fri 22 May - 0:44


To do the calculation of the antiferromagnetic calculation with the LDA+U method we use the command below :

runsp_lapw -orb


The reference : http://www.nims.go.jp/cmsc/staff/arai/wien/ldau.html
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