Magnetic moment

[abhishek77492652]

Hi sir, I am making the contact between Ni and MoS2 , can we calculate the magnetic moment at the interface of Ni and MoS2  which is induced by Ni  in vnl atk?

[Jess Wellendorff]

You should be able to compute magnetic moments using th eMullikenPopulation analysis module (with a spin-polarized DFT calculation): https://docs.quantumwise.com/manuals/Types/MullikenPopulation/MullikenPopulation.html

[abhishek77492652]

I have calculated the magnetic moment of Co2FeAl using GGA-PBE ,  i got the value 4.71 . But the actual value is 4.97 (experimentally and using VASP-PAW) .How can i get the experimental value ?

[Jess Wellendorff]

The magnetic moment will depend on a lot of things, e.g. exchange-correlation functional, lattice constant, atomic positions, etc. If you really want to replicate exactly the experimental magnetic moment, perhaps try to use GGA.PBES or even LDA.

[Nayab Shiraz]

You should be able to compute magnetic moments using th eMullikenPopulation analysis module (with a spin-polarized DFT calculation): https://docs.quantumwise.com/manuals/Types/MullikenPopulation/MullikenPopulation.html

Hi

Where can I find the link to this tutorial? Old tutorial links are not available I think since the aquisition of quantumwise by synopsys.

[mlee]

Can you try it?
https://docs.quantumatk.com/manual/Types/MullikenPopulation/MullikenPopulation.html

You can get the QuantumATK documents such as manual, tutorial, publications and so on in the linked website: https://docs.quantumatk.com/.