Dear Respected Members,

I did many tests to construct antiferromagnetic (AFM) ordering, which seems so hard to achieve. I build supercell of 2x2x1 containing 32 atoms of Mg16O16, and then replace two of Mg atoms by Cu atoms to get 12% Cu doped MgO (Mg14Cu2O16). My goal is to get the energy deference between the two configurations ΔE=EAFM−EFM from CASTEP code. Please check out the attached figures that I did and links to interpret the results using CASTEP code in materials studio. Please I need your experience and your valuable comments that will really put me on the right track. thanks.

the paper that I follow is "Ferromagnetism in Cu-doped MgO: Density-functional calculations"

DOI 10.1016/j.ssc.2014.06.002

https://bioviacommunity.force.com/Communities_Topics?id=906380000000LxIAAU&name=Materials+Studio&tid=09a500000004QfAAAU#/feedtype=SINGLE_QUESTION_DETAI

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