During Spin polarized coupling calculation of nanostructure using ATK-VNL. From Mulliken report local magnetic moment on both dopant atom is positive (up - down) for both AFM and FM state. While from literature survey magnetic moment for AFM is of opposite sign. Why is this so?
For example In FM state moment on dopant1= 3.987 and dopant2= 2.341.
While for AFM state dopant1= 3.863 and dopant2= 2.423.
Here total energy diff. for AFM-FM is negative,which mean AFM is stable.
Calculation is done for unpassivated nanostructure with Mn (manganese atom) as a dopant atom.
Can anyone help me. Why moment sign is positive in case of AFM?
Dear friend, very interesting question. I am interested to your question and will explain in detail soon (similar to my case). A bit hurry for this time, please remind me.
However, the easiest way is searching the related document by typing the keywords into google scholar. You will find some related articles.
If yet to find the articles, do not hesitate to let me know. InsyaALLAH I will help you in detail.
Good luck. Dr Zol Bahri - Universiti Malaysia Perlis
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