Calculations of Solid Properties Using Wien2k Package
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Calculations of Solid Properties Using Wien2k Package

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

Calculations of Solid Properties Using Wien2k Package :: METHODS OF CALCULATION :: DFT+U

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

Post by Algerien1970 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
Algerien1970
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Date d'inscription : 2015-05-14

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Calculations of Solid Properties Using Wien2k Package :: METHODS OF CALCULATION :: DFT+U

 
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